 Entering Gaussian System, Link 0=g09
 Input=phe_RR_H_Neu_CuCl_H2O.com
 Output=phe_RR_H_Neu_CuCl_H2O.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-28174.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=     28175.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
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 This software contains proprietary and confidential information,
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                30-Apr-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Fri Apr 30 09:30:19 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 ---------------------
 Phe_RR_H_Neu_CuCl_H2O
 ---------------------
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                     6.50139   2.52007  -0.5839 
 C                     5.19069   2.25345  -0.94591 
 C                     4.23882   1.93659   0.01323 
 C                     4.62298   1.90191   1.34863 
 C                     5.93197   2.16447   1.71409 
 C                     6.87703   2.47304   0.74776 
 C                     2.81018   1.67834  -0.38909 
 C                     2.27449   0.27645  -0.09077 
 H                     2.68974   1.88492  -1.44853 
 H                     2.16317   2.37464   0.1386 
 H                     4.90812   2.28865  -1.98492 
 H                     7.89468   2.67884   1.03165 
 H                     7.22593   2.76313  -1.34221 
 H                     3.89752   1.6745    2.11221 
 H                     6.21296   2.13337   2.75281 
 H                    -6.6121    2.59838  -2.32361 
 C                    -5.9875    2.59235  -1.44677 
 C                    -5.75061   1.40069  -0.78084 
 C                    -5.42048   3.76895  -0.98784 
 H                    -5.22964  -0.73786   0.53286 
 H                    -6.18953   0.48904  -1.15004 
 H                    -5.59995   4.69571  -1.50495 
 C                    -4.94666   1.36468   0.35 
 C                    -4.62192   3.74456   0.14464 
 C                    -4.74871   0.06293   1.08509 
 C                    -4.39154   2.55244   0.8105 
 H                    -4.18187   4.65494   0.51403 
 C                    -3.29627  -0.31706   1.36457 
 H                    -3.78133   2.56066   1.69826 
 H                    -5.26228   0.12726   2.04268 
 Cu                    0.26837  -1.72046  -0.25095 
 Cl                   -0.24335  -3.86188  -0.26031 
 O                     1.19459  -1.94527   1.72789 
 O                    -0.65517  -1.59815  -2.2697 
 C                     2.84921  -0.84422  -0.9773 
 O                     4.17555  -1.01665  -0.72955 
 O                     2.11007  -2.00055  -0.77643 
 H                     4.57362  -1.59017  -1.38107 
 N                     0.81621   0.19512  -0.29285 
 H                     0.30559   0.73002   0.39577 
 H                     2.48253  -0.00064   0.93404 
 H                     2.6384   -0.61684  -2.03537 
 H                     0.98507  -1.41855   2.49647 
 H                    -0.3483   -1.11257  -3.03542 
 H                    -0.81186  -2.49463  -2.56731 
 H                     1.134    -2.85697   2.00809 
 C                    -2.55123  -0.94486   0.18142 
 O                    -1.3025   -1.28393   0.66647 
 O                    -2.55181  -0.03715  -0.85023 
 H                    -3.03444  -1.88508  -0.10363 
 H                    -2.20263  -0.46806  -1.62778 
 N                    -3.23955  -1.31646   2.47628 
 H                    -2.71866   0.53109   1.7078 
 H                    -3.81154  -2.13516   2.29225 
 H                    -3.55361  -0.9147    3.35225 
 H                    -2.28058  -1.63178   2.59909 
 H                     0.56778   0.61712  -1.17787 
 
 Add virtual bond connecting atoms H51        and O34        Dist= 3.82D+00.
 Add virtual bond connecting atoms O33        and Cu31       Dist= 4.15D+00.
 The following ModRedundant input section has been read:
 
 Add atom     34 valence  3 ND=      2 dihedral      44     34     45     51
 NAtoms=     57 NQM=       57 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12          12          12          12          12          12           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250
 NucSpn=           0           0           0           0           0           0           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   6.0000000   6.0000000   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1           1           1           1           1          12          12          12           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250  12.0000000  12.0000000  12.0000000   1.0078250
 NucSpn=           1           1           1           1           1           1           0           0           0           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   0.0000000   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   6.0000000   6.0000000   6.0000000   1.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1           1          12          12          12          12           1          12           1           1
 AtmWgt=   1.0078250   1.0078250  12.0000000  12.0000000  12.0000000  12.0000000   1.0078250  12.0000000   1.0078250   1.0078250
 NucSpn=           1           1           0           0           0           0           1           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   0.0000000   0.0000000   0.0000000   2.7928460   0.0000000   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   6.0000000   6.0000000   6.0000000   6.0000000   1.0000000   6.0000000   1.0000000   1.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=          63          35          16          16          12          16          16           1          14           1
 AtmWgt=  62.9295992  34.9688527  15.9949146  15.9949146  12.0000000  15.9949146  15.9949146   1.0078250  14.0030740   1.0078250
 NucSpn=           3           3           0           0           0           0           0           1           2           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=  -22.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000
 NMagM=    2.2233000   0.8218740   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.7928460   0.4037610   2.7928460
 AtZNuc=  29.0000000  17.0000000   8.0000000   8.0000000   6.0000000   8.0000000   8.0000000   1.0000000   7.0000000   1.0000000

  Atom        41          42          43          44          45          46          47          48          49          50
 IAtWgt=           1           1           1           1           1           1          12          16          16           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250  12.0000000  15.9949146  15.9949146   1.0078250
 NucSpn=           1           1           1           1           1           1           0           0           0           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   0.0000000   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   6.0000000   8.0000000   8.0000000   1.0000000

  Atom        51          52          53          54          55          56          57
 IAtWgt=           1          14           1           1           1           1           1
 AtmWgt=   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           2           1           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.4037610   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Fri Apr 30 09:30:20 2021, MaxMem=  4294967296 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3857         calculate D2E/DX2 analytically  !
 ! R2    R(1,6)                  1.3844         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.0766         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.3879         calculate D2E/DX2 analytically  !
 ! R5    R(2,11)                 1.0773         calculate D2E/DX2 analytically  !
 ! R6    R(3,4)                  1.39           calculate D2E/DX2 analytically  !
 ! R7    R(3,7)                  1.5065         calculate D2E/DX2 analytically  !
 ! R8    R(4,5)                  1.3842         calculate D2E/DX2 analytically  !
 ! R9    R(4,14)                 1.0775         calculate D2E/DX2 analytically  !
 ! R10   R(5,6)                  1.3864         calculate D2E/DX2 analytically  !
 ! R11   R(5,15)                 1.0765         calculate D2E/DX2 analytically  !
 ! R12   R(6,12)                 1.0764         calculate D2E/DX2 analytically  !
 ! R13   R(7,8)                  1.5301         calculate D2E/DX2 analytically  !
 ! R14   R(7,9)                  1.0861         calculate D2E/DX2 analytically  !
 ! R15   R(7,10)                 1.0872         calculate D2E/DX2 analytically  !
 ! R16   R(8,35)                 1.5402         calculate D2E/DX2 analytically  !
 ! R17   R(8,39)                 1.4745         calculate D2E/DX2 analytically  !
 ! R18   R(8,41)                 1.0818         calculate D2E/DX2 analytically  !
 ! R19   R(16,17)                1.0766         calculate D2E/DX2 analytically  !
 ! R20   R(17,18)                1.3855         calculate D2E/DX2 analytically  !
 ! R21   R(17,19)                1.3844         calculate D2E/DX2 analytically  !
 ! R22   R(18,21)                1.0771         calculate D2E/DX2 analytically  !
 ! R23   R(18,23)                1.388          calculate D2E/DX2 analytically  !
 ! R24   R(19,22)                1.0763         calculate D2E/DX2 analytically  !
 ! R25   R(19,24)                1.3859         calculate D2E/DX2 analytically  !
 ! R26   R(20,25)                1.0851         calculate D2E/DX2 analytically  !
 ! R27   R(23,25)                1.508          calculate D2E/DX2 analytically  !
 ! R28   R(23,26)                1.3896         calculate D2E/DX2 analytically  !
 ! R29   R(24,26)                1.3848         calculate D2E/DX2 analytically  !
 ! R30   R(24,27)                1.0765         calculate D2E/DX2 analytically  !
 ! R31   R(25,28)                1.5271         calculate D2E/DX2 analytically  !
 ! R32   R(25,30)                1.0885         calculate D2E/DX2 analytically  !
 ! R33   R(26,29)                1.0773         calculate D2E/DX2 analytically  !
 ! R34   R(28,47)                1.5327         calculate D2E/DX2 analytically  !
 ! R35   R(28,52)                1.496          calculate D2E/DX2 analytically  !
 ! R36   R(28,53)                1.082          calculate D2E/DX2 analytically  !
 ! R37   R(31,32)                2.2017         calculate D2E/DX2 analytically  !
 ! R38   R(31,33)                2.1964         calculate D2E/DX2 analytically  !
 ! R39   R(31,37)                1.9356         calculate D2E/DX2 analytically  !
 ! R40   R(31,39)                1.9928         calculate D2E/DX2 analytically  !
 ! R41   R(31,48)                1.8708         calculate D2E/DX2 analytically  !
 ! R42   R(33,43)                0.955          calculate D2E/DX2 analytically  !
 ! R43   R(33,46)                0.9557         calculate D2E/DX2 analytically  !
 ! R44   R(34,44)                0.9572         calculate D2E/DX2 analytically  !
 ! R45   R(34,45)                0.9575         calculate D2E/DX2 analytically  !
 ! R46   R(34,51)                2.0208         calculate D2E/DX2 analytically  !
 ! R47   R(35,36)                1.3603         calculate D2E/DX2 analytically  !
 ! R48   R(35,37)                1.387          calculate D2E/DX2 analytically  !
 ! R49   R(35,42)                1.1026         calculate D2E/DX2 analytically  !
 ! R50   R(36,38)                0.9549         calculate D2E/DX2 analytically  !
 ! R51   R(39,40)                1.0105         calculate D2E/DX2 analytically  !
 ! R52   R(39,57)                1.0115         calculate D2E/DX2 analytically  !
 ! R53   R(47,48)                1.3819         calculate D2E/DX2 analytically  !
 ! R54   R(47,49)                1.3741         calculate D2E/DX2 analytically  !
 ! R55   R(47,50)                1.0949         calculate D2E/DX2 analytically  !
 ! R56   R(49,51)                0.9551         calculate D2E/DX2 analytically  !
 ! R57   R(52,54)                1.0155         calculate D2E/DX2 analytically  !
 ! R58   R(52,55)                1.0136         calculate D2E/DX2 analytically  !
 ! R59   R(52,56)                1.0169         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,6)              120.0935         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             119.7364         calculate D2E/DX2 analytically  !
 ! A3    A(6,1,13)             120.1701         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              120.8037         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,11)             119.5888         calculate D2E/DX2 analytically  !
 ! A6    A(3,2,11)             119.6071         calculate D2E/DX2 analytically  !
 ! A7    A(2,3,4)              118.6893         calculate D2E/DX2 analytically  !
 ! A8    A(2,3,7)              120.328          calculate D2E/DX2 analytically  !
 ! A9    A(4,3,7)              120.9561         calculate D2E/DX2 analytically  !
 ! A10   A(3,4,5)              120.6833         calculate D2E/DX2 analytically  !
 ! A11   A(3,4,14)             119.9998         calculate D2E/DX2 analytically  !
 ! A12   A(5,4,14)             119.3159         calculate D2E/DX2 analytically  !
 ! A13   A(4,5,6)              120.1864         calculate D2E/DX2 analytically  !
 ! A14   A(4,5,15)             119.7442         calculate D2E/DX2 analytically  !
 ! A15   A(6,5,15)             120.0686         calculate D2E/DX2 analytically  !
 ! A16   A(1,6,5)              119.5405         calculate D2E/DX2 analytically  !
 ! A17   A(1,6,12)             120.2478         calculate D2E/DX2 analytically  !
 ! A18   A(5,6,12)             120.2112         calculate D2E/DX2 analytically  !
 ! A19   A(3,7,8)              115.9121         calculate D2E/DX2 analytically  !
 ! A20   A(3,7,9)              109.4545         calculate D2E/DX2 analytically  !
 ! A21   A(3,7,10)             108.9635         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              109.0034         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             106.4877         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             106.5979         calculate D2E/DX2 analytically  !
 ! A25   A(7,8,35)             115.0737         calculate D2E/DX2 analytically  !
 ! A26   A(7,8,39)             111.7199         calculate D2E/DX2 analytically  !
 ! A27   A(7,8,41)             110.6123         calculate D2E/DX2 analytically  !
 ! A28   A(35,8,39)            104.4793         calculate D2E/DX2 analytically  !
 ! A29   A(35,8,41)            106.6874         calculate D2E/DX2 analytically  !
 ! A30   A(39,8,41)            107.8126         calculate D2E/DX2 analytically  !
 ! A31   A(16,17,18)           119.7012         calculate D2E/DX2 analytically  !
 ! A32   A(16,17,19)           120.1904         calculate D2E/DX2 analytically  !
 ! A33   A(18,17,19)           120.1083         calculate D2E/DX2 analytically  !
 ! A34   A(17,18,21)           119.5755         calculate D2E/DX2 analytically  !
 ! A35   A(17,18,23)           120.8603         calculate D2E/DX2 analytically  !
 ! A36   A(21,18,23)           119.5623         calculate D2E/DX2 analytically  !
 ! A37   A(17,19,22)           120.2811         calculate D2E/DX2 analytically  !
 ! A38   A(17,19,24)           119.467          calculate D2E/DX2 analytically  !
 ! A39   A(22,19,24)           120.2518         calculate D2E/DX2 analytically  !
 ! A40   A(18,23,25)           119.7082         calculate D2E/DX2 analytically  !
 ! A41   A(18,23,26)           118.6347         calculate D2E/DX2 analytically  !
 ! A42   A(25,23,26)           121.5914         calculate D2E/DX2 analytically  !
 ! A43   A(19,24,26)           120.2599         calculate D2E/DX2 analytically  !
 ! A44   A(19,24,27)           120.0686         calculate D2E/DX2 analytically  !
 ! A45   A(26,24,27)           119.6706         calculate D2E/DX2 analytically  !
 ! A46   A(20,25,23)           109.3158         calculate D2E/DX2 analytically  !
 ! A47   A(20,25,28)           109.3319         calculate D2E/DX2 analytically  !
 ! A48   A(20,25,30)           106.3921         calculate D2E/DX2 analytically  !
 ! A49   A(23,25,28)           115.3946         calculate D2E/DX2 analytically  !
 ! A50   A(23,25,30)           108.4137         calculate D2E/DX2 analytically  !
 ! A51   A(28,25,30)           107.6043         calculate D2E/DX2 analytically  !
 ! A52   A(23,26,24)           120.6651         calculate D2E/DX2 analytically  !
 ! A53   A(23,26,29)           120.3909         calculate D2E/DX2 analytically  !
 ! A54   A(24,26,29)           118.9417         calculate D2E/DX2 analytically  !
 ! A55   A(25,28,47)           115.0232         calculate D2E/DX2 analytically  !
 ! A56   A(25,28,52)           109.7729         calculate D2E/DX2 analytically  !
 ! A57   A(25,28,53)           111.7604         calculate D2E/DX2 analytically  !
 ! A58   A(47,28,52)           106.3556         calculate D2E/DX2 analytically  !
 ! A59   A(47,28,53)           107.8456         calculate D2E/DX2 analytically  !
 ! A60   A(52,28,53)           105.5264         calculate D2E/DX2 analytically  !
 ! A61   A(32,31,33)            90.1312         calculate D2E/DX2 analytically  !
 ! A62   A(32,31,37)            94.5453         calculate D2E/DX2 analytically  !
 ! A63   A(32,31,48)            91.9416         calculate D2E/DX2 analytically  !
 ! A64   A(33,31,37)            80.1269         calculate D2E/DX2 analytically  !
 ! A65   A(33,31,39)            90.0803         calculate D2E/DX2 analytically  !
 ! A66   A(33,31,48)            86.3397         calculate D2E/DX2 analytically  !
 ! A67   A(37,31,39)            82.6353         calculate D2E/DX2 analytically  !
 ! A68   A(37,31,48)           164.9852         calculate D2E/DX2 analytically  !
 ! A69   A(39,31,48)            90.9654         calculate D2E/DX2 analytically  !
 ! A70   A(31,33,43)           125.1764         calculate D2E/DX2 analytically  !
 ! A71   A(31,33,46)           109.5756         calculate D2E/DX2 analytically  !
 ! A72   A(43,33,46)           106.0378         calculate D2E/DX2 analytically  !
 ! A73   A(44,34,45)           106.1876         calculate D2E/DX2 analytically  !
 ! A74   A(44,34,51)           102.4687         calculate D2E/DX2 analytically  !
 ! A75   A(45,34,51)           119.8014         calculate D2E/DX2 analytically  !
 ! A76   A(8,35,36)            110.5631         calculate D2E/DX2 analytically  !
 ! A77   A(8,35,37)            108.929          calculate D2E/DX2 analytically  !
 ! A78   A(8,35,42)            109.3279         calculate D2E/DX2 analytically  !
 ! A79   A(36,35,37)           112.8026         calculate D2E/DX2 analytically  !
 ! A80   A(36,35,42)           112.7902         calculate D2E/DX2 analytically  !
 ! A81   A(37,35,42)           102.0656         calculate D2E/DX2 analytically  !
 ! A82   A(35,36,38)           110.9976         calculate D2E/DX2 analytically  !
 ! A83   A(31,37,35)           115.1973         calculate D2E/DX2 analytically  !
 ! A84   A(8,39,31)            108.7856         calculate D2E/DX2 analytically  !
 ! A85   A(8,39,40)            112.1591         calculate D2E/DX2 analytically  !
 ! A86   A(8,39,57)            109.8663         calculate D2E/DX2 analytically  !
 ! A87   A(31,39,40)           110.8298         calculate D2E/DX2 analytically  !
 ! A88   A(31,39,57)           110.6049         calculate D2E/DX2 analytically  !
 ! A89   A(40,39,57)           104.556          calculate D2E/DX2 analytically  !
 ! A90   A(28,47,48)           105.5938         calculate D2E/DX2 analytically  !
 ! A91   A(28,47,49)           107.9855         calculate D2E/DX2 analytically  !
 ! A92   A(28,47,50)           109.7667         calculate D2E/DX2 analytically  !
 ! A93   A(48,47,49)           115.2136         calculate D2E/DX2 analytically  !
 ! A94   A(48,47,50)           106.2295         calculate D2E/DX2 analytically  !
 ! A95   A(49,47,50)           111.8152         calculate D2E/DX2 analytically  !
 ! A96   A(31,48,47)           130.0834         calculate D2E/DX2 analytically  !
 ! A97   A(47,49,51)           108.2413         calculate D2E/DX2 analytically  !
 ! A98   A(34,51,49)           142.2665         calculate D2E/DX2 analytically  !
 ! A99   A(28,52,54)           112.4925         calculate D2E/DX2 analytically  !
 ! A100  A(28,52,55)           111.4505         calculate D2E/DX2 analytically  !
 ! A101  A(28,52,56)           109.4295         calculate D2E/DX2 analytically  !
 ! A102  A(54,52,55)           107.5554         calculate D2E/DX2 analytically  !
 ! A103  A(54,52,56)           107.6408         calculate D2E/DX2 analytically  !
 ! A104  A(55,52,56)           108.1027         calculate D2E/DX2 analytically  !
 ! A105  L(32,31,39,33,-1)     180.2115         calculate D2E/DX2 analytically  !
 ! A106  L(32,31,39,33,-2)     177.1006         calculate D2E/DX2 analytically  !
 ! D1    D(6,1,2,3)             -0.0172         calculate D2E/DX2 analytically  !
 ! D2    D(6,1,2,11)          -179.7675         calculate D2E/DX2 analytically  !
 ! D3    D(13,1,2,3)           179.9425         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,11)            0.1923         calculate D2E/DX2 analytically  !
 ! D5    D(2,1,6,5)             -0.325          calculate D2E/DX2 analytically  !
 ! D6    D(2,1,6,12)           179.9441         calculate D2E/DX2 analytically  !
 ! D7    D(13,1,6,5)           179.7154         calculate D2E/DX2 analytically  !
 ! D8    D(13,1,6,12)           -0.0155         calculate D2E/DX2 analytically  !
 ! D9    D(1,2,3,4)              0.5068         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,3,7)            178.6503         calculate D2E/DX2 analytically  !
 ! D11   D(11,2,3,4)          -179.743          calculate D2E/DX2 analytically  !
 ! D12   D(11,2,3,7)            -1.5995         calculate D2E/DX2 analytically  !
 ! D13   D(2,3,4,5)             -0.6622         calculate D2E/DX2 analytically  !
 ! D14   D(2,3,4,14)           178.9794         calculate D2E/DX2 analytically  !
 ! D15   D(7,3,4,5)           -178.7936         calculate D2E/DX2 analytically  !
 ! D16   D(7,3,4,14)             0.848          calculate D2E/DX2 analytically  !
 ! D17   D(2,3,7,8)            117.9037         calculate D2E/DX2 analytically  !
 ! D18   D(2,3,7,9)             -5.845          calculate D2E/DX2 analytically  !
 ! D19   D(2,3,7,10)          -122.0579         calculate D2E/DX2 analytically  !
 ! D20   D(4,3,7,8)            -63.9954         calculate D2E/DX2 analytically  !
 ! D21   D(4,3,7,9)            172.2559         calculate D2E/DX2 analytically  !
 ! D22   D(4,3,7,10)            56.043          calculate D2E/DX2 analytically  !
 ! D23   D(3,4,5,6)              0.3294         calculate D2E/DX2 analytically  !
 ! D24   D(3,4,5,15)          -179.9946         calculate D2E/DX2 analytically  !
 ! D25   D(14,4,5,6)          -179.3147         calculate D2E/DX2 analytically  !
 ! D26   D(14,4,5,15)            0.3614         calculate D2E/DX2 analytically  !
 ! D27   D(4,5,6,1)              0.1703         calculate D2E/DX2 analytically  !
 ! D28   D(4,5,6,12)           179.9014         calculate D2E/DX2 analytically  !
 ! D29   D(15,5,6,1)          -179.5047         calculate D2E/DX2 analytically  !
 ! D30   D(15,5,6,12)            0.2264         calculate D2E/DX2 analytically  !
 ! D31   D(3,7,8,35)           -71.3447         calculate D2E/DX2 analytically  !
 ! D32   D(3,7,8,39)           169.7398         calculate D2E/DX2 analytically  !
 ! D33   D(3,7,8,41)            49.6318         calculate D2E/DX2 analytically  !
 ! D34   D(9,7,8,35)            52.6384         calculate D2E/DX2 analytically  !
 ! D35   D(9,7,8,39)           -66.2771         calculate D2E/DX2 analytically  !
 ! D36   D(9,7,8,41)           173.6149         calculate D2E/DX2 analytically  !
 ! D37   D(10,7,8,35)          167.2843         calculate D2E/DX2 analytically  !
 ! D38   D(10,7,8,39)           48.3688         calculate D2E/DX2 analytically  !
 ! D39   D(10,7,8,41)          -71.7392         calculate D2E/DX2 analytically  !
 ! D40   D(7,8,35,36)           66.4699         calculate D2E/DX2 analytically  !
 ! D41   D(7,8,35,37)         -169.0412         calculate D2E/DX2 analytically  !
 ! D42   D(7,8,35,42)          -58.2806         calculate D2E/DX2 analytically  !
 ! D43   D(39,8,35,36)        -170.6559         calculate D2E/DX2 analytically  !
 ! D44   D(39,8,35,37)         -46.167          calculate D2E/DX2 analytically  !
 ! D45   D(39,8,35,42)          64.5936         calculate D2E/DX2 analytically  !
 ! D46   D(41,8,35,36)         -56.6242         calculate D2E/DX2 analytically  !
 ! D47   D(41,8,35,37)          67.8647         calculate D2E/DX2 analytically  !
 ! D48   D(41,8,35,42)         178.6253         calculate D2E/DX2 analytically  !
 ! D49   D(7,8,39,31)          168.4995         calculate D2E/DX2 analytically  !
 ! D50   D(7,8,39,40)          -68.5384         calculate D2E/DX2 analytically  !
 ! D51   D(7,8,39,57)           47.2912         calculate D2E/DX2 analytically  !
 ! D52   D(35,8,39,31)          43.4697         calculate D2E/DX2 analytically  !
 ! D53   D(35,8,39,40)         166.4318         calculate D2E/DX2 analytically  !
 ! D54   D(35,8,39,57)         -77.7386         calculate D2E/DX2 analytically  !
 ! D55   D(41,8,39,31)         -69.7635         calculate D2E/DX2 analytically  !
 ! D56   D(41,8,39,40)          53.1986         calculate D2E/DX2 analytically  !
 ! D57   D(41,8,39,57)         169.0282         calculate D2E/DX2 analytically  !
 ! D58   D(16,17,18,21)          0.3414         calculate D2E/DX2 analytically  !
 ! D59   D(16,17,18,23)        179.8422         calculate D2E/DX2 analytically  !
 ! D60   D(19,17,18,21)       -179.5008         calculate D2E/DX2 analytically  !
 ! D61   D(19,17,18,23)          0.0            calculate D2E/DX2 analytically  !
 ! D62   D(16,17,19,22)         -0.0489         calculate D2E/DX2 analytically  !
 ! D63   D(16,17,19,24)        179.8192         calculate D2E/DX2 analytically  !
 ! D64   D(18,17,19,22)        179.7925         calculate D2E/DX2 analytically  !
 ! D65   D(18,17,19,24)         -0.3394         calculate D2E/DX2 analytically  !
 ! D66   D(17,18,23,25)        177.6739         calculate D2E/DX2 analytically  !
 ! D67   D(17,18,23,26)          0.5754         calculate D2E/DX2 analytically  !
 ! D68   D(21,18,23,25)         -2.8252         calculate D2E/DX2 analytically  !
 ! D69   D(21,18,23,26)       -179.9237         calculate D2E/DX2 analytically  !
 ! D70   D(17,19,24,26)          0.0949         calculate D2E/DX2 analytically  !
 ! D71   D(17,19,24,27)       -179.5637         calculate D2E/DX2 analytically  !
 ! D72   D(22,19,24,26)        179.963          calculate D2E/DX2 analytically  !
 ! D73   D(22,19,24,27)          0.3044         calculate D2E/DX2 analytically  !
 ! D74   D(18,23,25,20)          5.3247         calculate D2E/DX2 analytically  !
 ! D75   D(18,23,25,28)        129.0145         calculate D2E/DX2 analytically  !
 ! D76   D(18,23,25,30)       -110.2617         calculate D2E/DX2 analytically  !
 ! D77   D(26,23,25,20)       -177.6651         calculate D2E/DX2 analytically  !
 ! D78   D(26,23,25,28)        -53.9752         calculate D2E/DX2 analytically  !
 ! D79   D(26,23,25,30)         66.7486         calculate D2E/DX2 analytically  !
 ! D80   D(18,23,26,24)         -0.8207         calculate D2E/DX2 analytically  !
 ! D81   D(18,23,26,29)        178.6212         calculate D2E/DX2 analytically  !
 ! D82   D(25,23,26,24)       -177.8621         calculate D2E/DX2 analytically  !
 ! D83   D(25,23,26,29)          1.5798         calculate D2E/DX2 analytically  !
 ! D84   D(19,24,26,23)          0.4935         calculate D2E/DX2 analytically  !
 ! D85   D(19,24,26,29)       -178.9564         calculate D2E/DX2 analytically  !
 ! D86   D(27,24,26,23)       -179.8465         calculate D2E/DX2 analytically  !
 ! D87   D(27,24,26,29)          0.7036         calculate D2E/DX2 analytically  !
 ! D88   D(20,25,28,47)         43.5501         calculate D2E/DX2 analytically  !
 ! D89   D(20,25,28,52)        -76.3208         calculate D2E/DX2 analytically  !
 ! D90   D(20,25,28,53)        166.95           calculate D2E/DX2 analytically  !
 ! D91   D(23,25,28,47)        -80.1313         calculate D2E/DX2 analytically  !
 ! D92   D(23,25,28,52)        159.9979         calculate D2E/DX2 analytically  !
 ! D93   D(23,25,28,53)         43.2686         calculate D2E/DX2 analytically  !
 ! D94   D(30,25,28,47)        158.706          calculate D2E/DX2 analytically  !
 ! D95   D(30,25,28,52)         38.8351         calculate D2E/DX2 analytically  !
 ! D96   D(30,25,28,53)        -77.8941         calculate D2E/DX2 analytically  !
 ! D97   D(25,28,47,48)       -176.39           calculate D2E/DX2 analytically  !
 ! D98   D(25,28,47,49)         59.8581         calculate D2E/DX2 analytically  !
 ! D99   D(25,28,47,50)        -62.2713         calculate D2E/DX2 analytically  !
 ! D100  D(52,28,47,48)        -54.6494         calculate D2E/DX2 analytically  !
 ! D101  D(52,28,47,49)       -178.4013         calculate D2E/DX2 analytically  !
 ! D102  D(52,28,47,50)         59.4693         calculate D2E/DX2 analytically  !
 ! D103  D(53,28,47,48)         58.1531         calculate D2E/DX2 analytically  !
 ! D104  D(53,28,47,49)        -65.5988         calculate D2E/DX2 analytically  !
 ! D105  D(53,28,47,50)        172.2718         calculate D2E/DX2 analytically  !
 ! D106  D(25,28,52,54)         55.0823         calculate D2E/DX2 analytically  !
 ! D107  D(25,28,52,55)        -65.8115         calculate D2E/DX2 analytically  !
 ! D108  D(25,28,52,56)        174.6769         calculate D2E/DX2 analytically  !
 ! D109  D(47,28,52,54)        -69.9434         calculate D2E/DX2 analytically  !
 ! D110  D(47,28,52,55)        169.1629         calculate D2E/DX2 analytically  !
 ! D111  D(47,28,52,56)         49.6512         calculate D2E/DX2 analytically  !
 ! D112  D(53,28,52,54)        175.6627         calculate D2E/DX2 analytically  !
 ! D113  D(53,28,52,55)         54.7689         calculate D2E/DX2 analytically  !
 ! D114  D(53,28,52,56)        -64.7427         calculate D2E/DX2 analytically  !
 ! D115  D(32,31,33,43)       -126.6171         calculate D2E/DX2 analytically  !
 ! D116  D(32,31,33,46)          0.9262         calculate D2E/DX2 analytically  !
 ! D117  D(37,31,33,43)        138.7921         calculate D2E/DX2 analytically  !
 ! D118  D(37,31,33,46)        -93.6646         calculate D2E/DX2 analytically  !
 ! D119  D(39,31,33,43)         56.2823         calculate D2E/DX2 analytically  !
 ! D120  D(39,31,33,46)       -176.1744         calculate D2E/DX2 analytically  !
 ! D121  D(48,31,33,43)        -34.6799         calculate D2E/DX2 analytically  !
 ! D122  D(48,31,33,46)         92.8634         calculate D2E/DX2 analytically  !
 ! D123  D(32,31,37,35)        176.5364         calculate D2E/DX2 analytically  !
 ! D124  D(33,31,37,35)        -94.1227         calculate D2E/DX2 analytically  !
 ! D125  D(39,31,37,35)         -2.7515         calculate D2E/DX2 analytically  !
 ! D126  D(48,31,37,35)        -68.1501         calculate D2E/DX2 analytically  !
 ! D127  D(33,31,39,8)          55.5645         calculate D2E/DX2 analytically  !
 ! D128  D(33,31,39,40)        -68.1927         calculate D2E/DX2 analytically  !
 ! D129  D(33,31,39,57)        176.3193         calculate D2E/DX2 analytically  !
 ! D130  D(37,31,39,8)         -24.4689         calculate D2E/DX2 analytically  !
 ! D131  D(37,31,39,40)       -148.2261         calculate D2E/DX2 analytically  !
 ! D132  D(37,31,39,57)         96.2859         calculate D2E/DX2 analytically  !
 ! D133  D(48,31,39,8)         141.905          calculate D2E/DX2 analytically  !
 ! D134  D(48,31,39,40)         18.1478         calculate D2E/DX2 analytically  !
 ! D135  D(48,31,39,57)        -97.3402         calculate D2E/DX2 analytically  !
 ! D136  D(32,31,48,47)        -90.3987         calculate D2E/DX2 analytically  !
 ! D137  D(33,31,48,47)        179.594          calculate D2E/DX2 analytically  !
 ! D138  D(37,31,48,47)        153.978          calculate D2E/DX2 analytically  !
 ! D139  D(39,31,48,47)         89.5753         calculate D2E/DX2 analytically  !
 ! D140  D(44,34,45,51)       -115.1725         calculate D2E/DX2 analytically  !
 ! D141  D(44,34,51,49)       -128.1125         calculate D2E/DX2 analytically  !
 ! D142  D(45,34,51,49)        114.779          calculate D2E/DX2 analytically  !
 ! D143  D(8,35,36,38)        -169.4831         calculate D2E/DX2 analytically  !
 ! D144  D(37,35,36,38)         68.2706         calculate D2E/DX2 analytically  !
 ! D145  D(42,35,36,38)        -46.728          calculate D2E/DX2 analytically  !
 ! D146  D(8,35,37,31)          28.1434         calculate D2E/DX2 analytically  !
 ! D147  D(36,35,37,31)        151.3033         calculate D2E/DX2 analytically  !
 ! D148  D(42,35,37,31)        -87.3943         calculate D2E/DX2 analytically  !
 ! D149  D(28,47,48,31)       -164.2359         calculate D2E/DX2 analytically  !
 ! D150  D(49,47,48,31)        -45.1747         calculate D2E/DX2 analytically  !
 ! D151  D(50,47,48,31)         79.2175         calculate D2E/DX2 analytically  !
 ! D152  D(28,47,49,51)       -171.9037         calculate D2E/DX2 analytically  !
 ! D153  D(48,47,49,51)         70.3702         calculate D2E/DX2 analytically  !
 ! D154  D(50,47,49,51)        -51.0438         calculate D2E/DX2 analytically  !
 ! D155  D(47,49,51,34)        -49.3291         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    330 maximum allowed number of steps=    342.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Apr 30 09:30:20 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
 Stoichiometry    C18H29ClCuN2O6(2+,2)
 Framework group  C1[X(C18H29ClCuN2O6)]
 Deg. of freedom   165
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        6.501387    2.520071   -0.583902
      2          6           0        5.190691    2.253445   -0.945909
      3          6           0        4.238819    1.936592    0.013229
      4          6           0        4.622981    1.901910    1.348629
      5          6           0        5.931968    2.164468    1.714094
      6          6           0        6.877029    2.473045    0.747757
      7          6           0        2.810182    1.678344   -0.389091
      8          6           0        2.274489    0.276450   -0.090767
      9          1           0        2.689742    1.884923   -1.448526
     10          1           0        2.163170    2.374640    0.138595
     11          1           0        4.908121    2.288648   -1.984919
     12          1           0        7.894683    2.678839    1.031654
     13          1           0        7.225928    2.763131   -1.342205
     14          1           0        3.897517    1.674504    2.112206
     15          1           0        6.212961    2.133373    2.752809
     16          1           0       -6.612095    2.598379   -2.323613
     17          6           0       -5.987499    2.592354   -1.446768
     18          6           0       -5.750613    1.400692   -0.780838
     19          6           0       -5.420484    3.768950   -0.987837
     20          1           0       -5.229640   -0.737857    0.532856
     21          1           0       -6.189534    0.489037   -1.150038
     22          1           0       -5.599948    4.695712   -1.504946
     23          6           0       -4.946661    1.364684    0.349995
     24          6           0       -4.621920    3.744557    0.144638
     25          6           0       -4.748709    0.062925    1.085090
     26          6           0       -4.391538    2.552440    0.810501
     27          1           0       -4.181868    4.654937    0.514034
     28          6           0       -3.296268   -0.317063    1.364567
     29          1           0       -3.781327    2.560660    1.698255
     30          1           0       -5.262276    0.127259    2.042682
     31         29           0        0.268368   -1.720458   -0.250949
     32         17           0       -0.243345   -3.861878   -0.260312
     33          8           0        1.194588   -1.945267    1.727885
     34          8           0       -0.655167   -1.598149   -2.269704
     35          6           0        2.849205   -0.844221   -0.977304
     36          8           0        4.175546   -1.016648   -0.729546
     37          8           0        2.110072   -2.000546   -0.776427
     38          1           0        4.573616   -1.590172   -1.381071
     39          7           0        0.816207    0.195123   -0.292849
     40          1           0        0.305594    0.730020    0.395774
     41          1           0        2.482528   -0.000641    0.934043
     42          1           0        2.638404   -0.616838   -2.035365
     43          1           0        0.985066   -1.418546    2.496465
     44          1           0       -0.348304   -1.112572   -3.035419
     45          1           0       -0.811861   -2.494630   -2.567307
     46          1           0        1.133995   -2.856974    2.008091
     47          6           0       -2.551230   -0.944855    0.181421
     48          8           0       -1.302495   -1.283928    0.666473
     49          8           0       -2.551813   -0.037148   -0.850225
     50          1           0       -3.034438   -1.885077   -0.103628
     51          1           0       -2.202633   -0.468063   -1.627779
     52          7           0       -3.239551   -1.316455    2.476275
     53          1           0       -2.718659    0.531085    1.707804
     54          1           0       -3.811539   -2.135163    2.292254
     55          1           0       -3.553613   -0.914698    3.352254
     56          1           0       -2.280578   -1.631775    2.599087
     57          1           0        0.567779    0.617121   -1.177866
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1968998      0.0753752      0.0617623
 Leave Link  202 at Fri Apr 30 09:30:20 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   897 symmetry adapted cartesian basis functions of A   symmetry.
 There are   863 symmetry adapted basis functions of A   symmetry.
   863 basis functions,  1344 primitive gaussians,   897 cartesian basis functions
   122 alpha electrons      121 beta electrons
       nuclear repulsion energy      3642.5743005189 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   57 NActive=   57 NUniq=   57 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   57.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      57
 GePol: Total number of spheres                      =      57
 GePol: Number of exposed spheres                    =      57 (100.00%)
 GePol: Number of points                             =    3970
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.20D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     263
 GePol: Fraction of low-weight points (<1% of avg)   =       6.62%
 GePol: Cavity surface area                          =    519.222 Ang**2
 GePol: Cavity volume                                =    576.423 Ang**3
 Leave Link  301 at Fri Apr 30 09:30:20 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   863 RedAO= T EigKep=  1.39D-06  NBF=   863
 NBsUse=   861 1.00D-06 EigRej=  6.00D-07 NBFU=   861
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   859   859   860   860   860 MxSgAt=    57 MxSgA2=    57.
 Leave Link  302 at Fri Apr 30 09:30:23 2021, MaxMem=  4294967296 cpu:        35.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Apr 30 09:30:23 2021, MaxMem=  4294967296 cpu:         5.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3365.37745524007    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Fri Apr 30 09:30:34 2021, MaxMem=  4294967296 cpu:       162.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     2453424 IEndB=     2453424 NGot=  4294967296 MDV=  4293336019
 LenX=  4293336019 LenY=  4292530513
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 740000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    47282700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.66D-15 for    249.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.93D-15 for   3044   1478.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for   1492.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.70D-09 for   2505   2459.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.88D-15 for    744.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.45D-15 for   2904   1742.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    724.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.72D-16 for   3852   1487.
 E= -3358.13791484905    
 DIIS: error= 1.22D-01 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3358.13791484905     IErMin= 1 ErrMin= 1.22D-01
 ErrMax= 1.22D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D+01 BMatP= 4.55D+01
 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.019 Goal=   None    Shift=    0.000
 Gap=     2.984 Goal=   None    Shift=    0.000
 GapD=    0.019 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=2.11D-01 MaxDP=3.59D+01              OVMax= 9.67D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.43D-02    CP:  1.25D+00
 E= -3359.87412367000     Delta-E=       -1.736208820956 Rises=F Damp=T
 DIIS: error= 7.05D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3359.87412367000     IErMin= 2 ErrMin= 7.05D-02
 ErrMax= 7.05D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D+01 BMatP= 4.55D+01
 IDIUse=3 WtCom= 2.95D-01 WtEn= 7.05D-01
 Coeff-Com: -0.138D+01 0.238D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.407D+00 0.141D+01
 Gap=     0.053 Goal=   None    Shift=    0.000
 Gap=    -0.110 Goal=   None    Shift=    0.000
 RMSDP=1.81D-02 MaxDP=2.36D+00 DE=-1.74D+00 OVMax= 9.71D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.78D-02    CP:  1.31D+00  1.10D+00
 E= -3358.93937182415     Delta-E=        0.934751845853 Rises=F Damp=F
 DIIS: error= 1.48D-01 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -3359.87412367000     IErMin= 2 ErrMin= 7.05D-02
 ErrMax= 1.48D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D+01 BMatP= 1.74D+01
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.466D+00 0.130D-01 0.521D+00
 Coeff:      0.466D+00 0.130D-01 0.521D+00
 Gap=     0.048 Goal=   None    Shift=    0.000
 Gap=     0.149 Goal=   None    Shift=    0.000
 RMSDP=2.90D-02 MaxDP=4.64D+00 DE= 9.35D-01 OVMax= 9.71D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.47D-03    CP:  9.99D-01  1.74D-01  4.08D-01
 E= -3363.91555668804     Delta-E=       -4.976184863890 Rises=F Damp=F
 DIIS: error= 1.23D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3363.91555668804     IErMin= 4 ErrMin= 1.23D-02
 ErrMax= 1.23D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-01 BMatP= 1.74D+01
 IDIUse=3 WtCom= 8.77D-01 WtEn= 1.23D-01
 Coeff-Com: -0.128D+00 0.282D+00 0.608D-01 0.786D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.112D+00 0.247D+00 0.533D-01 0.812D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=1.21D-02 MaxDP=3.22D+00 DE=-4.98D+00 OVMax= 9.89D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.00D-02    CP:  9.51D-01  2.30D-02  2.67D-01  3.69D-01
 E= -3363.75666485689     Delta-E=        0.158891831146 Rises=F Damp=F
 DIIS: error= 1.42D-02 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 4 EnMin= -3363.91555668804     IErMin= 4 ErrMin= 1.23D-02
 ErrMax= 1.42D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D+00 BMatP= 8.41D-01
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.664D+00 0.336D+00
 Coeff:      0.000D+00 0.000D+00 0.000D+00 0.664D+00 0.336D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=    -0.015 Goal=   None    Shift=    0.000
 RMSDP=5.21D-03 MaxDP=8.99D-01 DE= 1.59D-01 OVMax= 8.22D-01

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.63D-03    CP:  9.26D-01  4.53D-02  3.14D-01  5.46D-01  5.97D-01
 E= -3364.02825972379     Delta-E=       -0.271594866903 Rises=F Damp=F
 DIIS: error= 6.81D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3364.02825972379     IErMin= 6 ErrMin= 6.81D-03
 ErrMax= 6.81D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-01 BMatP= 8.41D-01
 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.81D-02
 Coeff-Com: -0.172D-01 0.298D-01 0.211D-02 0.271D+00 0.255D+00 0.459D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.105D+00 0.895D+00
 Coeff:     -0.160D-01 0.278D-01 0.196D-02 0.253D+00 0.245D+00 0.489D+00
 Gap=     0.157 Goal=   None    Shift=    0.000
 Gap=     0.051 Goal=   None    Shift=    0.000
 RMSDP=1.53D-03 MaxDP=4.76D-01 DE=-2.72D-01 OVMax= 4.44D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.03D-03    CP:  9.38D-01  4.96D-02  3.25D-01  6.17D-01  5.15D-01
                    CP:  9.24D-01
 E= -3364.06879621935     Delta-E=       -0.040536495558 Rises=F Damp=F
 DIIS: error= 2.10D-03 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3364.06879621935     IErMin= 7 ErrMin= 2.10D-03
 ErrMax= 2.10D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-02 BMatP= 3.28D-01
 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.10D-02
 Coeff-Com: -0.210D-01 0.245D-01 0.305D-02 0.222D-01 0.116D+00 0.107D+00
 Coeff-Com:  0.749D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.206D-01 0.239D-01 0.299D-02 0.217D-01 0.113D+00 0.104D+00
 Coeff:      0.754D+00
 Gap=     0.151 Goal=   None    Shift=    0.000
 Gap=     0.062 Goal=   None    Shift=    0.000
 RMSDP=1.03D-03 MaxDP=2.31D-01 DE=-4.05D-02 OVMax= 2.06D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.39D-04    CP:  9.46D-01  4.63D-02  3.27D-01  5.52D-01  5.86D-01
                    CP:  9.09D-01  1.04D+00
 E= -3364.07410393569     Delta-E=       -0.005307716338 Rises=F Damp=F
 DIIS: error= 1.03D-03 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3364.07410393569     IErMin= 8 ErrMin= 1.03D-03
 ErrMax= 1.03D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-03 BMatP= 2.47D-02
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02
 Coeff-Com: -0.150D-02 0.117D-02-0.516D-03-0.106D-01 0.436D-01-0.301D-01
 Coeff-Com:  0.234D+00 0.764D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.149D-02 0.116D-02-0.511D-03-0.105D-01 0.432D-01-0.298D-01
 Coeff:      0.231D+00 0.767D+00
 Gap=     0.154 Goal=   None    Shift=    0.000
 Gap=     0.075 Goal=   None    Shift=    0.000
 RMSDP=3.66D-04 MaxDP=7.64D-02 DE=-5.31D-03 OVMax= 1.44D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.84D-04    CP:  9.47D-01  4.36D-02  3.28D-01  5.43D-01  6.13D-01
                    CP:  9.27D-01  1.12D+00  1.12D+00
 E= -3364.07548751300     Delta-E=       -0.001383577307 Rises=F Damp=F
 DIIS: error= 4.24D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3364.07548751300     IErMin= 9 ErrMin= 4.24D-04
 ErrMax= 4.24D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-04 BMatP= 5.79D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.24D-03
 Coeff-Com:  0.309D-02-0.367D-02-0.514D-03-0.136D-02 0.171D-01-0.177D-01
 Coeff-Com:  0.768D-02 0.196D+00 0.799D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.307D-02-0.365D-02-0.512D-03-0.135D-02 0.170D-01-0.176D-01
 Coeff:      0.764D-02 0.195D+00 0.800D+00
 Gap=     0.158 Goal=   None    Shift=    0.000
 Gap=     0.078 Goal=   None    Shift=    0.000
 RMSDP=1.71D-04 MaxDP=2.82D-02 DE=-1.38D-03 OVMax= 1.29D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.81D-05    CP:  9.48D-01  4.18D-02  3.25D-01  5.39D-01  6.20D-01
                    CP:  9.14D-01  1.19D+00  1.29D+00  1.08D+00
 E= -3364.07591622819     Delta-E=       -0.000428715197 Rises=F Damp=F
 DIIS: error= 3.05D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3364.07591622819     IErMin=10 ErrMin= 3.05D-04
 ErrMax= 3.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-04 BMatP= 8.90D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03
 Coeff-Com:  0.605D-03-0.826D-03 0.329D-03 0.501D-02 0.209D-02 0.126D-01
 Coeff-Com: -0.386D-01-0.217D+00-0.312D-01 0.127D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.603D-03-0.824D-03 0.328D-03 0.500D-02 0.208D-02 0.126D-01
 Coeff:     -0.385D-01-0.216D+00-0.311D-01 0.127D+01
 Gap=     0.160 Goal=   None    Shift=    0.000
 Gap=     0.081 Goal=   None    Shift=    0.000
 RMSDP=1.29D-04 MaxDP=2.02D-02 DE=-4.29D-04 OVMax= 2.16D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.97D-05    CP:  9.49D-01  4.08D-02  3.25D-01  5.39D-01  6.26D-01
                    CP:  9.09D-01  1.20D+00  1.35D+00  1.39D+00  1.52D+00
 E= -3364.07620705276     Delta-E=       -0.000290824568 Rises=F Damp=F
 DIIS: error= 2.70D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3364.07620705276     IErMin=11 ErrMin= 2.70D-04
 ErrMax= 2.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-05 BMatP= 2.05D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03
 Coeff-Com: -0.359D-03 0.368D-03 0.201D-03 0.363D-02 0.213D-04 0.901D-02
 Coeff-Com: -0.268D-01-0.871D-01-0.109D+00 0.473D+00 0.736D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.358D-03 0.367D-03 0.201D-03 0.362D-02 0.212D-04 0.898D-02
 Coeff:     -0.267D-01-0.868D-01-0.108D+00 0.472D+00 0.737D+00
 Gap=     0.160 Goal=   None    Shift=    0.000
 Gap=     0.081 Goal=   None    Shift=    0.000
 RMSDP=4.51D-05 MaxDP=6.53D-03 DE=-2.91D-04 OVMax= 1.36D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.21D-05    CP:  9.49D-01  4.08D-02  3.25D-01  5.38D-01  6.27D-01
                    CP:  9.11D-01  1.20D+00  1.35D+00  1.41D+00  1.69D+00
                    CP:  1.37D+00
 E= -3364.07632576105     Delta-E=       -0.000118708290 Rises=F Damp=F
 DIIS: error= 2.80D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3364.07632576105     IErMin=11 ErrMin= 2.70D-04
 ErrMax= 2.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-05 BMatP= 7.04D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03
 Coeff-Com: -0.157D-03 0.188D-03-0.331D-05 0.139D-02-0.581D-03 0.317D-02
 Coeff-Com: -0.621D-02 0.172D-01-0.313D-01-0.104D+00 0.266D+00 0.855D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.157D-03 0.187D-03-0.330D-05 0.139D-02-0.579D-03 0.316D-02
 Coeff:     -0.619D-02 0.171D-01-0.312D-01-0.104D+00 0.265D+00 0.855D+00
 Gap=     0.160 Goal=   None    Shift=    0.000
 Gap=     0.081 Goal=   None    Shift=    0.000
 RMSDP=4.95D-05 MaxDP=7.82D-03 DE=-1.19D-04 OVMax= 1.63D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.56D-05    CP:  9.50D-01  4.08D-02  3.25D-01  5.38D-01  6.26D-01
                    CP:  9.11D-01  1.20D+00  1.35D+00  1.39D+00  1.78D+00
                    CP:  1.95D+00  1.85D+00
 E= -3364.07645707328     Delta-E=       -0.000131312229 Rises=F Damp=F
 DIIS: error= 2.85D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3364.07645707328     IErMin=11 ErrMin= 2.70D-04
 ErrMax= 2.85D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-05 BMatP= 4.51D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03
 Coeff-Com: -0.291D-03 0.368D-03-0.912D-05 0.158D-02-0.809D-03 0.313D-02
 Coeff-Com: -0.955D-02 0.237D-01-0.329D-01-0.144D+00 0.330D+00 0.109D+01
 Coeff-Com: -0.258D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.290D-03 0.367D-03-0.909D-05 0.157D-02-0.807D-03 0.313D-02
 Coeff:     -0.953D-02 0.236D-01-0.328D-01-0.144D+00 0.329D+00 0.108D+01
 Coeff:     -0.255D+00
 Gap=     0.160 Goal=   None    Shift=    0.000
 Gap=     0.081 Goal=   None    Shift=    0.000
 RMSDP=1.21D-05 MaxDP=2.22D-03 DE=-1.31D-04 OVMax= 3.80D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.13D-06    CP:  9.50D-01  4.08D-02  3.25D-01  5.38D-01  6.26D-01
                    CP:  9.11D-01  1.20D+00  1.35D+00  1.40D+00  1.76D+00
                    CP:  1.84D+00  1.63D+00  7.36D-01
 E= -3364.07642594671     Delta-E=        0.000031126573 Rises=F Damp=F
 DIIS: error= 2.83D-04 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -3364.07645707328     IErMin=11 ErrMin= 2.70D-04
 ErrMax= 2.83D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-05 BMatP= 4.46D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.111D-04-0.694D-04-0.507D-04 0.175D-02-0.147D-02 0.524D-02
 Coeff-Com: -0.437D-03 0.343D-01-0.490D-01-0.251D+00 0.309D+00 0.145D+01
 Coeff-Com: -0.702D+01 0.652D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.111D-04-0.694D-04-0.507D-04 0.175D-02-0.147D-02 0.524D-02
 Coeff:     -0.437D-03 0.343D-01-0.490D-01-0.251D+00 0.309D+00 0.145D+01
 Coeff:     -0.702D+01 0.652D+01
 Gap=     0.159 Goal=   None    Shift=    0.000
 Gap=     0.082 Goal=   None    Shift=    0.000
 RMSDP=8.21D-05 MaxDP=1.52D-02 DE= 3.11D-05 OVMax= 2.62D-02

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  9.50D-01  4.08D-02  3.25D-01  5.37D-01  6.28D-01
                    CP:  9.10D-01  1.21D+00  1.40D+00  1.46D+00  1.65D+00
                    CP:  1.09D+00  7.14D-02 -1.25D+00  3.00D+00
 E= -3364.07622016449     Delta-E=        0.000205782219 Rises=F Damp=F
 DIIS: error= 2.74D-04 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -3364.07645707328     IErMin=11 ErrMin= 2.70D-04
 ErrMax= 2.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-05 BMatP= 4.46D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.682D-03-0.939D-03-0.417D-04 0.911D-04 0.208D-03 0.601D-02
 Coeff-Com:  0.339D-01 0.178D-01-0.489D-01-0.900D-01-0.613D-01 0.255D+00
 Coeff-Com: -0.749D+01 0.621D+01 0.217D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.682D-03-0.939D-03-0.417D-04 0.911D-04 0.208D-03 0.601D-02
 Coeff:      0.339D-01 0.178D-01-0.489D-01-0.900D-01-0.613D-01 0.255D+00
 Coeff:     -0.749D+01 0.621D+01 0.217D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.082 Goal=   None    Shift=    0.000
 RMSDP=1.33D-04 MaxDP=2.07D-02 DE= 2.06D-04 OVMax= 4.40D-02

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.87D-05    CP:  9.50D-01  4.07D-02  3.25D-01  5.36D-01  6.29D-01
                    CP:  9.08D-01  1.21D+00  1.44D+00  1.52D+00  1.47D+00
                    CP: -1.60D-01 -2.55D+00 -3.00D+00  3.00D+00  3.00D+00
 E= -3364.07591865145     Delta-E=        0.000301513041 Rises=F Damp=F
 DIIS: error= 2.45D-04 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -3364.07645707328     IErMin=16 ErrMin= 2.45D-04
 ErrMax= 2.45D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-05 BMatP= 4.07D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.331D-03-0.427D-03-0.805D-05-0.292D-03 0.732D-03 0.116D-02
 Coeff-Com:  0.155D-01 0.157D-01-0.785D-02-0.304D-01-0.589D-01-0.981D-01
 Coeff-Com:  0.162D+01-0.253D+01 0.106D+01 0.102D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.331D-03-0.427D-03-0.805D-05-0.292D-03 0.732D-03 0.116D-02
 Coeff:      0.155D-01 0.157D-01-0.785D-02-0.304D-01-0.589D-01-0.981D-01
 Coeff:      0.162D+01-0.253D+01 0.106D+01 0.102D+01
 Gap=     0.155 Goal=   None    Shift=    0.000
 Gap=     0.082 Goal=   None    Shift=    0.000
 RMSDP=3.07D-05 MaxDP=3.15D-03 DE= 3.02D-04 OVMax= 7.57D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.69D-05    CP:  9.50D-01  4.07D-02  3.25D-01  5.36D-01  6.29D-01
                    CP:  9.08D-01  1.21D+00  1.45D+00  1.52D+00  1.46D+00
                    CP: -3.96D-01 -3.00D+00 -3.00D+00  3.00D+00  3.00D+00
                    CP:  1.53D+00
 E= -3364.07588229976     Delta-E=        0.000036351686 Rises=F Damp=F
 DIIS: error= 2.44D-04 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=13 EnMin= -3364.07645707328     IErMin=17 ErrMin= 2.44D-04
 ErrMax= 2.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 3.18D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.170D-03-0.223D-03 0.684D-05-0.631D-05 0.896D-03-0.220D-03
 Coeff-Com:  0.268D-02 0.770D-02 0.206D-02 0.116D-01-0.371D-01-0.188D+00
 Coeff-Com:  0.377D+01-0.410D+01 0.327D+00 0.249D+00 0.956D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.170D-03-0.223D-03 0.684D-05-0.631D-05 0.896D-03-0.220D-03
 Coeff:      0.268D-02 0.770D-02 0.206D-02 0.116D-01-0.371D-01-0.188D+00
 Coeff:      0.377D+01-0.410D+01 0.327D+00 0.249D+00 0.956D+00
 Gap=     0.155 Goal=   None    Shift=    0.000
 Gap=     0.081 Goal=   None    Shift=    0.000
 RMSDP=2.70D-05 MaxDP=4.70D-03 DE= 3.64D-05 OVMax= 6.97D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.22D-05    CP:  9.50D-01  4.07D-02  3.25D-01  5.36D-01  6.28D-01
                    CP:  9.09D-01  1.21D+00  1.43D+00  1.50D+00  1.49D+00
                    CP: -2.08D-01 -2.65D+00 -3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00  1.84D+00
 E= -3364.07593152176     Delta-E=       -0.000049222002 Rises=F Damp=F
 DIIS: error= 2.46D-04 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=13 EnMin= -3364.07645707328     IErMin=17 ErrMin= 2.44D-04
 ErrMax= 2.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-05 BMatP= 2.62D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03
 Coeff-Com:  0.160D-03-0.213D-03 0.819D-05 0.940D-05 0.754D-03 0.145D-03
 Coeff-Com:  0.402D-02 0.676D-02-0.403D-02 0.709D-02-0.484D-01-0.174D+00
 Coeff-Com:  0.221D+01-0.249D+01 0.476D+00-0.549D-01 0.646D+00 0.426D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.160D-03-0.212D-03 0.817D-05 0.938D-05 0.752D-03 0.144D-03
 Coeff:      0.401D-02 0.675D-02-0.402D-02 0.707D-02-0.483D-01-0.174D+00
 Coeff:      0.220D+01-0.249D+01 0.475D+00-0.548D-01 0.644D+00 0.428D+00
 Gap=     0.154 Goal=   None    Shift=    0.000
 Gap=     0.081 Goal=   None    Shift=    0.000
 RMSDP=1.80D-05 MaxDP=3.11D-03 DE=-4.92D-05 OVMax= 6.36D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.67D-06    CP:  9.50D-01  4.07D-02  3.25D-01  5.37D-01  6.28D-01
                    CP:  9.09D-01  1.21D+00  1.42D+00  1.49D+00  1.52D+00
                    CP: -3.14D-02 -2.33D+00 -3.00D+00  3.00D+00  3.00D+00
                    CP:  1.46D+00  2.12D+00  1.51D+00
 E= -3364.07597063316     Delta-E=       -0.000039111397 Rises=F Damp=F
 DIIS: error= 2.50D-04 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=13 EnMin= -3364.07645707328     IErMin=17 ErrMin= 2.44D-04
 ErrMax= 2.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-05 BMatP= 2.60D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03
 Coeff-Com:  0.239D-03-0.334D-03 0.201D-04 0.246D-04 0.534D-03 0.256D-03
 Coeff-Com:  0.326D-02 0.465D-02-0.154D-01 0.869D-02-0.593D-01-0.230D+00
 Coeff-Com:  0.197D+01-0.214D+01 0.479D+00-0.359D+00 0.825D+00 0.333D+01
 Coeff-Com: -0.282D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.239D-03-0.333D-03 0.200D-04 0.246D-04 0.533D-03 0.255D-03
 Coeff:      0.325D-02 0.464D-02-0.153D-01 0.867D-02-0.592D-01-0.229D+00
 Coeff:      0.197D+01-0.214D+01 0.478D+00-0.358D+00 0.823D+00 0.333D+01
 Coeff:     -0.281D+01
 Gap=     0.155 Goal=   None    Shift=    0.000
 Gap=     0.081 Goal=   None    Shift=    0.000
 RMSDP=4.64D-05 MaxDP=8.28D-03 DE=-3.91D-05 OVMax= 1.64D-02

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.73D-06    CP:  9.50D-01  4.06D-02  3.25D-01  5.36D-01  6.29D-01
                    CP:  9.08D-01  1.21D+00  1.44D+00  1.52D+00  1.45D+00
                    CP: -4.50D-01 -3.00D+00 -3.00D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00  1.62D+00  2.68D-01 -1.89D+00
 E= -3364.07587450027     Delta-E=        0.000096132894 Rises=F Damp=F
 DIIS: error= 2.41D-04 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -3364.07645707328     IErMin=20 ErrMin= 2.41D-04
 ErrMax= 2.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 2.60D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03
 Large coefficients: NSaved= 20 BigCof=   16.26 CofMax=   10.00 Det=-1.37D-08
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=   16.14 CofMax=   10.00 Det=-1.40D-08
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=   16.03 CofMax=   10.00 Det=-1.43D-08
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=   15.99 CofMax=   10.00 Det=-1.47D-08
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=   16.09 CofMax=   10.00 Det=-1.55D-08
 Inversion failed.  Reducing to 15 matrices.
 Large coefficients: NSaved= 15 BigCof=   16.06 CofMax=   10.00 Det=-1.61D-08
 Inversion failed.  Reducing to 14 matrices.
 Large coefficients: NSaved= 14 BigCof=   15.92 CofMax=   10.00 Det=-1.82D-08
 Inversion failed.  Reducing to 13 matrices.
 Large coefficients: NSaved= 13 BigCof=   15.59 CofMax=   10.00 Det=-1.85D-08
 Inversion failed.  Reducing to 12 matrices.
 Large coefficients: NSaved= 12 BigCof=   15.21 CofMax=   10.00 Det=-1.88D-08
 Inversion failed.  Reducing to 11 matrices.
 Large coefficients: NSaved= 11 BigCof=   14.27 CofMax=   10.00 Det=-1.98D-08
 Inversion failed.  Reducing to 10 matrices.
 Large coefficients: NSaved= 10 BigCof=   14.21 CofMax=   10.00 Det=-2.07D-08
 Inversion failed.  Reducing to  9 matrices.
 Large coefficients: NSaved=  9 BigCof=   14.08 CofMax=   10.00 Det=-2.11D-08
 Inversion failed.  Reducing to  8 matrices.
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com: -0.908D-01-0.256D+00 0.201D+01-0.219D+01 0.440D+00 0.578D+01
 Coeff-Com: -0.697D+01 0.228D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.908D-01-0.256D+00 0.201D+01-0.219D+01 0.440D+00 0.578D+01
 Coeff:     -0.697D+01 0.228D+01
 Gap=     0.155 Goal=   None    Shift=    0.000
 Gap=     0.082 Goal=   None    Shift=    0.000
 RMSDP=1.39D-04 MaxDP=2.44D-02 DE= 9.61D-05 OVMax= 4.94D-02

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3364.07560774876     Delta-E=        0.000266751503 Rises=F Damp=F
 DIIS: error= 2.17D-04 at cycle  21 NSaved=   9.
 NSaved= 9 IEnMin= 3 EnMin= -3364.07645707328     IErMin= 9 ErrMin= 2.17D-04
 ErrMax= 2.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 2.54D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com: -0.115D+00-0.298D+00 0.315D+01-0.284D+01-0.181D+00 0.478D+01
 Coeff-Com: -0.622D+01 0.169D+01 0.103D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.115D+00-0.298D+00 0.315D+01-0.284D+01-0.181D+00 0.478D+01
 Coeff:     -0.622D+01 0.169D+01 0.103D+01
 Gap=     0.155 Goal=   None    Shift=    0.000
 Gap=     0.082 Goal=   None    Shift=    0.000
 RMSDP=1.17D-04 MaxDP=1.85D-02 DE= 2.67D-04 OVMax= 4.34D-02

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.17D-04    CP:  1.00D+00
 E= -3364.07540362704     Delta-E=        0.000204121724 Rises=F Damp=F
 DIIS: error= 1.88D-04 at cycle  22 NSaved=  10.
 NSaved=10 IEnMin= 3 EnMin= -3364.07645707328     IErMin=10 ErrMin= 1.88D-04
 ErrMax= 1.88D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 2.30D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.465D-01 0.190D+00 0.221D+01-0.198D+01-0.691D+00 0.935D+00
 Coeff-Com: -0.118D+01-0.426D+00 0.790D+00 0.111D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.465D-01 0.190D+00 0.221D+01-0.198D+01-0.691D+00 0.935D+00
 Coeff:     -0.118D+01-0.426D+00 0.790D+00 0.111D+01
 Gap=     0.155 Goal=   None    Shift=    0.000
 Gap=     0.082 Goal=   None    Shift=    0.000
 RMSDP=1.16D-04 MaxDP=1.70D-02 DE= 2.04D-04 OVMax= 4.42D-02

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.86D-05    CP:  1.00D+00  1.97D+00
 E= -3364.07522578365     Delta-E=        0.000177843389 Rises=F Damp=F
 DIIS: error= 1.61D-04 at cycle  23 NSaved=  11.
 NSaved=11 IEnMin= 3 EnMin= -3364.07645707328     IErMin=11 ErrMin= 1.61D-04
 ErrMax= 1.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 2.28D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.199D+00 0.586D+00 0.176D+01-0.194D+01-0.658D+00-0.270D+01
 Coeff-Com:  0.366D+01-0.183D+01-0.112D+00-0.671D+00 0.270D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.199D+00 0.586D+00 0.176D+01-0.194D+01-0.658D+00-0.270D+01
 Coeff:      0.366D+01-0.183D+01-0.112D+00-0.671D+00 0.270D+01
 Gap=     0.155 Goal=   None    Shift=    0.000
 Gap=     0.083 Goal=   None    Shift=    0.000
 RMSDP=3.02D-04 MaxDP=4.00D-02 DE= 1.78D-04 OVMax= 1.14D-01

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.77D-04    CP:  1.00D+00  3.00D+00  3.00D+00
 E= -3364.07486563903     Delta-E=        0.000360144623 Rises=F Damp=F
 DIIS: error= 1.98D-04 at cycle  24 NSaved=  12.
 NSaved=12 IEnMin= 3 EnMin= -3364.07645707328     IErMin=11 ErrMin= 1.61D-04
 ErrMax= 1.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-05 BMatP= 1.97D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.346D+00 0.959D+00 0.895D+00-0.967D+00-0.122D+01-0.705D+01
 Coeff-Com:  0.858D+01-0.337D+01-0.151D+00 0.543D+00 0.290D+01-0.470D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.346D+00 0.959D+00 0.895D+00-0.967D+00-0.122D+01-0.705D+01
 Coeff:      0.858D+01-0.337D+01-0.151D+00 0.543D+00 0.290D+01-0.470D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.085 Goal=   None    Shift=    0.000
 RMSDP=6.36D-05 MaxDP=8.68D-03 DE= 3.60D-04 OVMax= 2.45D-02

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.12D-05    CP:  1.00D+00  3.00D+00  3.00D+00  6.61D-01
 E= -3364.07491721384     Delta-E=       -0.000051574807 Rises=F Damp=F
 DIIS: error= 2.30D-04 at cycle  25 NSaved=  13.
 NSaved=13 IEnMin= 3 EnMin= -3364.07645707328     IErMin=11 ErrMin= 1.61D-04
 ErrMax= 2.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-05 BMatP= 1.97D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03
 Large coefficients: NSaved= 13 BigCof=   13.37 CofMax=   10.00 Det=-1.17D-08
 Inversion failed.  Reducing to 12 matrices.
 Coeff-Com:  0.109D+00 0.329D+00 0.191D+01-0.162D+01-0.918D+00-0.407D+00
 Coeff-Com:  0.230D+00-0.853D+00 0.804D+00 0.158D+01 0.278D+00-0.443D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.109D+00 0.328D+00 0.191D+01-0.162D+01-0.916D+00-0.406D+00
 Coeff:      0.230D+00-0.851D+00 0.803D+00 0.158D+01 0.277D+00-0.440D+00
 Gap=     0.155 Goal=   None    Shift=    0.000
 Gap=     0.081 Goal=   None    Shift=    0.000
 RMSDP=2.41D-04 MaxDP=3.25D-02 DE=-5.16D-05 OVMax= 9.12D-02

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.02D-06    CP:  1.00D+00  1.98D+00  9.72D-01  1.19D-03  1.10D-01
 E= -3364.07522314603     Delta-E=       -0.000305932192 Rises=F Damp=F
 DIIS: error= 1.57D-04 at cycle  26 NSaved=  13.
 NSaved=13 IEnMin= 3 EnMin= -3364.07645707328     IErMin=13 ErrMin= 1.57D-04
 ErrMax= 1.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-05 BMatP= 2.28D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03
 Large coefficients: NSaved= 13 BigCof=   16.71 CofMax=   10.00 Det=-1.09D-08
 Inversion failed.  Reducing to 12 matrices.
 Large coefficients: NSaved= 12 BigCof=   18.75 CofMax=   10.00 Det=-1.52D-08
 Inversion failed.  Reducing to 11 matrices.
 Coeff-Com:  0.103D+00 0.178D+00 0.200D+01-0.175D+01-0.625D+00-0.400D+01
 Coeff-Com:  0.344D+01-0.349D+00 0.345D+00-0.835D+00 0.248D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.102D+00 0.177D+00 0.200D+01-0.174D+01-0.624D+00-0.399D+01
 Coeff:      0.344D+01-0.349D+00 0.345D+00-0.834D+00 0.248D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.083 Goal=   None    Shift=    0.000
 RMSDP=2.23D-05 MaxDP=3.74D-03 DE=-3.06D-04 OVMax= 6.92D-03

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.21D-05    CP:  1.00D+00  1.83D+00  6.35D-01  6.53D-03  2.84D-01
                    CP:  8.70D-01
 E= -3364.07524973195     Delta-E=       -0.000026585921 Rises=F Damp=F
 DIIS: error= 1.61D-04 at cycle  27 NSaved=  12.
 NSaved=12 IEnMin= 3 EnMin= -3364.07645707328     IErMin=11 ErrMin= 1.57D-04
 ErrMax= 1.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-05 BMatP= 2.30D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03
 Large coefficients: NSaved= 12 BigCof=   22.06 CofMax=   10.00 Det=-1.69D-08
 Inversion failed.  Reducing to 11 matrices.
 Coeff-Com: -0.107D+00-0.268D+00 0.307D+01-0.276D+01-0.211D+00 0.461D+01
 Coeff-Com: -0.595D+01 0.153D+01 0.102D+01 0.564D-02 0.583D-01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.107D+00-0.268D+00 0.306D+01-0.276D+01-0.210D+00 0.460D+01
 Coeff:     -0.594D+01 0.153D+01 0.102D+01 0.563D-02 0.598D-01
 Gap=     0.155 Goal=   None    Shift=    0.000
 Gap=     0.082 Goal=   None    Shift=    0.000
 RMSDP=8.52D-05 MaxDP=1.19D-02 DE=-2.66D-05 OVMax= 3.18D-02

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.52D-07    CP:  1.00D+00  1.12D+00  1.00D-01 -3.99D-04 -1.12D-02
                    CP: -5.94D-02 -1.67D-02
 E= -3364.07538047933     Delta-E=       -0.000130747378 Rises=F Damp=F
 DIIS: error= 1.85D-04 at cycle  28 NSaved=  12.
 NSaved=12 IEnMin= 3 EnMin= -3364.07645707328     IErMin=10 ErrMin= 1.57D-04
 ErrMax= 1.85D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 2.30D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03
 Coeff-Com:  0.235D+00 0.702D+00 0.138D+01-0.128D+01-0.115D+01-0.371D+01
 Coeff-Com:  0.460D+01-0.244D+01 0.335D+00 0.931D-01-0.397D+00 0.263D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.235D+00 0.701D+00 0.138D+01-0.128D+01-0.115D+01-0.371D+01
 Coeff:      0.459D+01-0.243D+01 0.335D+00 0.930D-01-0.396D+00 0.263D+01
 Gap=     0.155 Goal=   None    Shift=    0.000
 Gap=     0.082 Goal=   None    Shift=    0.000
 RMSDP=2.09D-04 MaxDP=2.95D-02 DE=-1.31D-04 OVMax= 7.97D-02

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  4.26D-06    CP:  1.00D+00  2.87D+00  2.34D+00  7.22D-03  1.29D-01
                    CP:  5.39D-01  3.50D-01 -3.00D+00
 E= -3364.07508113146     Delta-E=        0.000299347868 Rises=F Damp=F
 DIIS: error= 1.32D-04 at cycle  29 NSaved=  13.
 NSaved=13 IEnMin= 3 EnMin= -3364.07645707328     IErMin=13 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 2.18D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.195D+00 0.519D+00 0.227D+01-0.234D+01-0.740D+00-0.137D+01
 Coeff-Com:  0.157D+01-0.982D+00 0.180D+00-0.845D+00-0.756D+00 0.166D+01
 Coeff-Com:  0.164D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.195D+00 0.519D+00 0.227D+01-0.234D+01-0.740D+00-0.137D+01
 Coeff:      0.157D+01-0.982D+00 0.180D+00-0.845D+00-0.756D+00 0.166D+01
 Coeff:      0.164D+01
 Gap=     0.155 Goal=   None    Shift=    0.000
 Gap=     0.083 Goal=   None    Shift=    0.000
 RMSDP=1.11D-04 MaxDP=1.39D-02 DE= 2.99D-04 OVMax= 4.33D-02

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  5.91D-06    CP:  1.00D+00  3.00D+00  3.00D+00  5.21D-01 -3.24D-01
                    CP:  8.02D-01  6.12D-02  1.06D+00  2.52D-01
 E= -3364.07495625180     Delta-E=        0.000124879659 Rises=F Damp=F
 DIIS: error= 1.33D-04 at cycle  30 NSaved=  14.
 NSaved=14 IEnMin= 3 EnMin= -3364.07645707328     IErMin=13 ErrMin= 1.32D-04
 ErrMax= 1.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-05 BMatP= 2.18D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.493D-01 0.932D-01 0.317D+01-0.308D+01-0.362D+00 0.117D+01
 Coeff-Com: -0.164D+01 0.340D+00 0.192D+00-0.151D+01-0.709D+00 0.110D+01
 Coeff-Com:  0.118D+01 0.101D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.493D-01 0.932D-01 0.317D+01-0.308D+01-0.362D+00 0.117D+01
 Coeff:     -0.164D+01 0.340D+00 0.192D+00-0.151D+01-0.709D+00 0.110D+01
 Coeff:      0.118D+01 0.101D+01
 Gap=     0.155 Goal=   None    Shift=    0.000
 Gap=     0.082 Goal=   None    Shift=    0.000
 RMSDP=8.28D-05 MaxDP=1.01D-02 DE= 1.25D-04 OVMax= 3.31D-02

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  4.48D-06    CP:  1.00D+00  3.00D+00  3.00D+00  9.64D-01 -1.49D+00
                    CP:  2.19D+00  2.23D-01  2.49D+00  3.57D-01  9.13D-01
 E= -3364.07488152912     Delta-E=        0.000074722681 Rises=F Damp=F
 DIIS: error= 1.19D-04 at cycle  31 NSaved=  15.
 NSaved=15 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 1.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 2.18D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com: -0.464D-01-0.214D+00-0.209D+01 0.196D+01 0.509D+00 0.361D+01
 Coeff-Com: -0.570D+01 0.248D+01 0.160D-01 0.881D-01 0.448D+00-0.339D+00
 Coeff-Com: -0.286D+01-0.184D+01 0.498D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.464D-01-0.214D+00-0.209D+01 0.196D+01 0.509D+00 0.361D+01
 Coeff:     -0.570D+01 0.248D+01 0.160D-01 0.881D-01 0.448D+00-0.339D+00
 Coeff:     -0.286D+01-0.184D+01 0.498D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.085 Goal=   None    Shift=    0.000
 RMSDP=4.52D-04 MaxDP=6.00D-02 DE= 7.47D-05 OVMax= 1.21D-01

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.29D-04    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00 -3.00D+00
                    CP:  3.00D+00  1.35D+00 -3.00D+00  3.00D+00 -3.00D+00
                    CP: -1.72D+00
 E= -3364.07453876944     Delta-E=        0.000342759680 Rises=F Damp=F
 DIIS: error= 4.51D-04 at cycle  32 NSaved=  16.
 NSaved=16 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 4.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.492D-03-0.955D-01-0.218D+01 0.248D+01-0.149D-01-0.303D+01
 Coeff-Com:  0.232D+01 0.526D+00-0.472D+00 0.147D+01 0.807D+00-0.634D+00
 Coeff-Com: -0.268D+01-0.486D+00 0.330D+01-0.310D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.492D-03-0.955D-01-0.218D+01 0.248D+01-0.149D-01-0.303D+01
 Coeff:      0.232D+01 0.526D+00-0.472D+00 0.147D+01 0.807D+00-0.634D+00
 Coeff:     -0.268D+01-0.486D+00 0.330D+01-0.310D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.083 Goal=   None    Shift=    0.000
 RMSDP=2.85D-04 MaxDP=3.91D-02 DE= 3.43D-04 OVMax= 1.06D-01

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  2.08D-05    CP:  1.00D+00  3.00D+00  3.00D+00  1.89D+00 -2.71D+00
                    CP:  3.00D+00  1.21D+00 -3.00D+00  1.52D+00 -1.60D+00
                    CP:  2.81D+00  9.05D-02
 E= -3364.07474171863     Delta-E=       -0.000202949193 Rises=F Damp=F
 DIIS: error= 2.27D-04 at cycle  33 NSaved=  17.
 NSaved=17 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 2.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-05 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com: -0.480D-01-0.120D+00-0.281D+01 0.280D+01 0.289D+00 0.199D+01
 Coeff-Com: -0.278D+01 0.124D+01-0.313D+00 0.461D+00 0.493D+00-0.909D+00
 Coeff-Com: -0.184D+01-0.533D-01 0.213D+01-0.699D+00 0.117D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.479D-01-0.120D+00-0.281D+01 0.279D+01 0.289D+00 0.199D+01
 Coeff:     -0.278D+01 0.124D+01-0.313D+00 0.460D+00 0.492D+00-0.908D+00
 Coeff:     -0.183D+01-0.533D-01 0.213D+01-0.698D+00 0.117D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=2.56D-05 MaxDP=3.81D-03 DE=-2.03D-04 OVMax= 2.18D-03

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  6.91D-06    CP:  1.00D+00  3.00D+00  3.00D+00  1.97D+00 -1.79D+00
                    CP:  3.00D+00  8.51D-01 -3.00D+00  1.49D+00 -2.35D+00
                    CP:  2.33D+00  8.06D-02  8.97D-01
 E= -3364.07471614138     Delta-E=        0.000025577254 Rises=F Damp=F
 DIIS: error= 2.89D-04 at cycle  34 NSaved=  18.
 NSaved=18 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 2.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com: -0.682D-01-0.162D+00-0.268D+01 0.264D+01 0.363D+00 0.299D+01
 Coeff-Com: -0.386D+01 0.146D+01-0.276D+00 0.182D+00 0.421D+00-0.895D+00
 Coeff-Com: -0.172D+01-0.784D-02 0.206D+01-0.747D+00 0.116D+01 0.130D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.682D-01-0.162D+00-0.268D+01 0.264D+01 0.363D+00 0.299D+01
 Coeff:     -0.386D+01 0.146D+01-0.276D+00 0.182D+00 0.421D+00-0.895D+00
 Coeff:     -0.172D+01-0.784D-02 0.206D+01-0.747D+00 0.116D+01 0.130D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=6.62D-06 MaxDP=9.37D-04 DE= 2.56D-05 OVMax= 2.26D-03

 Cycle  35  Pass 1  IDiag  1:
 RMSU=  8.25D-07    CP:  1.00D+00  3.00D+00  3.00D+00  1.93D+00 -1.74D+00
                    CP:  3.00D+00  8.47D-01 -1.40D+00  1.37D+00 -2.29D+00
                    CP:  2.38D+00  7.74D-02  8.68D-01  1.01D+00
 E= -3364.07472173111     Delta-E=       -0.000005589735 Rises=F Damp=F
 DIIS: error= 2.84D-04 at cycle  35 NSaved=  19.
 NSaved=19 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 2.84D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com: -0.740D-01-0.166D+00-0.282D+01 0.280D+01 0.360D+00 0.295D+01
 Coeff-Com: -0.373D+01 0.137D+01-0.293D+00 0.174D+00 0.429D+00-0.885D+00
 Coeff-Com: -0.172D+01 0.696D-01 0.199D+01-0.783D+00 0.123D+01 0.154D+01
 Coeff-Com: -0.143D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.739D-01-0.166D+00-0.282D+01 0.279D+01 0.360D+00 0.295D+01
 Coeff:     -0.373D+01 0.137D+01-0.292D+00 0.174D+00 0.428D+00-0.884D+00
 Coeff:     -0.172D+01 0.695D-01 0.199D+01-0.782D+00 0.123D+01 0.153D+01
 Coeff:     -0.143D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=3.37D-06 MaxDP=4.66D-04 DE=-5.59D-06 OVMax= 1.19D-03

 Cycle  36  Pass 1  IDiag  1:
 RMSU=  5.00D-07    CP:  1.00D+00  3.00D+00  3.00D+00  1.91D+00 -1.67D+00
                    CP:  3.00D+00  8.36D-01 -7.11D-01  1.36D+00 -2.26D+00
                    CP:  2.38D+00  7.51D-02  8.46D-01  9.82D-01  8.28D-01
 E= -3364.07472329222     Delta-E=       -0.000001561112 Rises=F Damp=F
 DIIS: error= 2.84D-04 at cycle  36 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 2.84D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com: -0.126D-02-0.685D-01-0.174D+01 0.187D+01 0.228D-01-0.611D+00
 Coeff-Com: -0.196D+00 0.863D+00-0.319D+00 0.113D+01 0.615D+00-0.858D+00
 Coeff-Com: -0.196D+01-0.150D+00 0.211D+01-0.571D+00 0.100D+01-0.311D+01
 Coeff-Com:  0.910D+01-0.611D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.126D-02-0.684D-01-0.174D+01 0.187D+01 0.228D-01-0.611D+00
 Coeff:     -0.196D+00 0.862D+00-0.318D+00 0.113D+01 0.615D+00-0.857D+00
 Coeff:     -0.196D+01-0.150D+00 0.210D+01-0.570D+00 0.100D+01-0.311D+01
 Coeff:      0.908D+01-0.610D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=7.62D-06 MaxDP=9.10D-04 DE=-1.56D-06 OVMax= 2.56D-03

 Cycle  37  Pass 1  IDiag  1:
 RMSU=  1.43D-06    CP:  1.00D+00  3.00D+00  3.00D+00  1.95D+00 -1.76D+00
                    CP:  3.00D+00  8.40D-01 -1.03D+00  1.45D+00 -2.37D+00
                    CP:  2.32D+00  7.81D-02  8.80D-01  1.06D+00  9.96D-01
                    CP:  3.29D-01
 E= -3364.07471816600     Delta-E=        0.000005126220 Rises=F Damp=F
 DIIS: error= 2.88D-04 at cycle  37 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 2.88D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Large coefficients: NSaved= 20 BigCof=   30.59 CofMax=   10.00 Det=-2.01D-09
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=   14.91 CofMax=   10.00 Det=-2.63D-09
 Inversion failed.  Reducing to 18 matrices.
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.160D+00 0.270D+00-0.349D+01 0.384D+01-0.522D+00-0.903D+01
 Coeff-Com:  0.880D+01-0.987D+00-0.632D+00 0.347D+01 0.129D+01-0.870D+00
 Coeff-Com: -0.346D+01-0.900D+00 0.363D+01 0.766D+00-0.856D+00-0.476D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.160D+00 0.270D+00-0.349D+01 0.384D+01-0.522D+00-0.903D+01
 Coeff:      0.880D+01-0.987D+00-0.632D+00 0.347D+01 0.129D+01-0.870D+00
 Coeff:     -0.346D+01-0.900D+00 0.363D+01 0.766D+00-0.856D+00-0.476D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=1.24D-04 MaxDP=1.72D-02 DE= 5.13D-06 OVMax= 3.41D-02

 Cycle  38  Pass 1  IDiag  1:
 RMSU=  1.30D-05    CP:  1.00D+00  3.00D+00  3.00D+00  2.60D+00 -3.00D+00
                    CP:  3.00D+00  1.03D+00 -3.00D+00  3.00D+00 -3.00D+00
                    CP:  9.85D-01  2.26D-01  1.24D+00  1.58D-01 -3.00D+00
                    CP: -2.46D+00 -6.72D-01
 E= -3364.07462776888     Delta-E=        0.000090397129 Rises=F Damp=F
 DIIS: error= 3.66D-04 at cycle  38 NSaved=  19.
 NSaved=19 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.66D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.599D-01 0.273D-01-0.197D+01 0.196D+01 0.551D-01-0.107D+01
 Coeff-Com: -0.203D+00 0.124D+01-0.297D+00 0.146D+01 0.684D+00-0.962D+00
 Coeff-Com: -0.227D+01-0.887D+00 0.301D+01 0.828D+00 0.122D+00 0.280D+00
 Coeff-Com: -0.107D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.599D-01 0.273D-01-0.197D+01 0.196D+01 0.551D-01-0.107D+01
 Coeff:     -0.203D+00 0.124D+01-0.297D+00 0.146D+01 0.684D+00-0.962D+00
 Coeff:     -0.227D+01-0.887D+00 0.301D+01 0.828D+00 0.122D+00 0.280D+00
 Coeff:     -0.107D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=6.85D-05 MaxDP=9.98D-03 DE= 9.04D-05 OVMax= 2.24D-02

 Cycle  39  Pass 1  IDiag  1:
 RMSU=  3.01D-06    CP:  1.00D+00  3.00D+00  3.00D+00  2.24D+00 -2.72D+00
                    CP:  3.00D+00  9.67D-01 -3.00D+00  2.98D+00 -3.00D+00
                    CP:  1.91D+00  1.11D-01  1.18D+00  9.44D-01 -8.62D-01
                    CP: -3.00D+00  1.09D-01  1.27D-02
 E= -3364.07468397943     Delta-E=       -0.000056210553 Rises=F Damp=F
 DIIS: error= 3.04D-04 at cycle  39 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.122D+00 0.116D+00-0.159D+01 0.184D+01-0.348D+00-0.591D+01
 Coeff-Com:  0.519D+01-0.325D-01-0.486D+00 0.253D+01 0.924D+00-0.731D+00
 Coeff-Com: -0.234D+01-0.725D+00 0.248D+01 0.934D+00-0.281D+01 0.181D+01
 Coeff-Com: -0.148D+01 0.150D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.122D+00 0.116D+00-0.159D+01 0.184D+01-0.348D+00-0.591D+01
 Coeff:      0.518D+01-0.324D-01-0.486D+00 0.253D+01 0.922D+00-0.730D+00
 Coeff:     -0.233D+01-0.724D+00 0.248D+01 0.933D+00-0.280D+01 0.181D+01
 Coeff:     -0.148D+01 0.150D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=3.15D-05 MaxDP=4.19D-03 DE=-5.62D-05 OVMax= 1.09D-02

 Cycle  40  Pass 1  IDiag  1:
 RMSU=  1.96D-06    CP:  1.00D+00  3.00D+00  3.00D+00  2.09D+00 -2.11D+00
                    CP:  3.00D+00  9.18D-01 -3.00D+00  1.86D+00 -2.78D+00
                    CP:  2.05D+00  8.91D-02  9.97D-01  1.23D+00  1.28D+00
                    CP: -3.00D+00  3.00D+00 -1.19D-02  1.13D-01
 E= -3364.07470143809     Delta-E=       -0.000017458660 Rises=F Damp=F
 DIIS: error= 3.00D-04 at cycle  40 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.178D+00 0.279D+00-0.413D+01 0.443D+01-0.448D+00-0.907D+01
 Coeff-Com:  0.886D+01-0.997D+00-0.734D+00 0.342D+01 0.128D+01-0.847D+00
 Coeff-Com: -0.333D+01-0.102D+01 0.372D+01 0.760D+00 0.136D+00-0.263D+01
 Coeff-Com: -0.567D+00 0.171D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.178D+00 0.278D+00-0.413D+01 0.443D+01-0.447D+00-0.906D+01
 Coeff:      0.885D+01-0.996D+00-0.733D+00 0.342D+01 0.128D+01-0.846D+00
 Coeff:     -0.333D+01-0.101D+01 0.371D+01 0.759D+00 0.136D+00-0.263D+01
 Coeff:     -0.566D+00 0.171D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=1.46D-02 DE=-1.75D-05 OVMax= 2.64D-02

 Cycle  41  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3364.07462260033     Delta-E=        0.000078837760 Rises=F Damp=F
 DIIS: error= 3.74D-04 at cycle  41 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.129D+00 0.126D+00-0.365D+01 0.366D+01-0.613D-02-0.421D+01
 Coeff-Com:  0.346D+01 0.271D+00-0.637D+00 0.197D+01 0.819D+00-0.687D+00
 Coeff-Com: -0.211D+01-0.104D+01 0.293D+01 0.835D+00-0.117D+01-0.109D+01
 Coeff-Com:  0.259D+01-0.119D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.129D+00 0.126D+00-0.365D+01 0.366D+01-0.613D-02-0.421D+01
 Coeff:      0.346D+01 0.271D+00-0.637D+00 0.197D+01 0.819D+00-0.687D+00
 Coeff:     -0.211D+01-0.104D+01 0.293D+01 0.835D+00-0.117D+01-0.109D+01
 Coeff:      0.259D+01-0.119D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=6.66D-05 MaxDP=9.81D-03 DE= 7.88D-05 OVMax= 2.12D-02

 Cycle  42  Pass 1  IDiag  1:
 RMSU=  6.66D-05    CP:  1.00D+00
 E= -3364.07467732062     Delta-E=       -0.000054720295 Rises=F Damp=F
 DIIS: error= 3.15D-04 at cycle  42 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.107D+00 0.548D-01-0.998D+00 0.122D+01-0.279D+00-0.455D+01
 Coeff-Com:  0.358D+01 0.456D+00-0.408D+00 0.227D+01 0.855D+00-0.870D+00
 Coeff-Com: -0.228D+01-0.683D+00 0.254D+01 0.886D+00-0.474D+00-0.525D+00
 Coeff-Com: -0.145D+01 0.155D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.107D+00 0.548D-01-0.997D+00 0.122D+01-0.279D+00-0.454D+01
 Coeff:      0.357D+01 0.455D+00-0.408D+00 0.227D+01 0.854D+00-0.869D+00
 Coeff:     -0.228D+01-0.682D+00 0.254D+01 0.885D+00-0.473D+00-0.524D+00
 Coeff:     -0.145D+01 0.155D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=3.13D-05 MaxDP=4.15D-03 DE=-5.47D-05 OVMax= 1.06D-02

 Cycle  43  Pass 1  IDiag  1:
 RMSU=  7.39D-06    CP:  1.00D+00  1.46D+00
 E= -3364.07470002385     Delta-E=       -0.000022703224 Rises=F Damp=F
 DIIS: error= 2.95D-04 at cycle  43 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 2.95D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.173D+00 0.308D+00-0.418D+01 0.450D+01-0.489D+00-0.935D+01
 Coeff-Com:  0.924D+01-0.118D+01-0.702D+00 0.345D+01 0.128D+01-0.770D+00
 Coeff-Com: -0.335D+01-0.971D+00 0.361D+01 0.762D+00-0.144D+01-0.260D+00
 Coeff-Com: -0.324D+00 0.702D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.172D+00 0.308D+00-0.417D+01 0.449D+01-0.489D+00-0.934D+01
 Coeff:      0.923D+01-0.118D+01-0.702D+00 0.345D+01 0.128D+01-0.769D+00
 Coeff:     -0.335D+01-0.970D+00 0.360D+01 0.761D+00-0.144D+01-0.259D+00
 Coeff:     -0.323D+00 0.703D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=9.77D-05 MaxDP=1.42D-02 DE=-2.27D-05 OVMax= 2.55D-02

 Cycle  44  Pass 1  IDiag  1:
 RMSU=  3.64D-06    CP:  1.00D+00 -7.30D-03  4.94D-01
 E= -3364.07462284409     Delta-E=        0.000077179761 Rises=F Damp=F
 DIIS: error= 3.72D-04 at cycle  44 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.72D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.106D+00 0.142D+00-0.309D+01 0.310D+01-0.453D-01-0.327D+01
 Coeff-Com:  0.241D+01 0.449D+00-0.470D+00 0.184D+01 0.757D+00-0.735D+00
 Coeff-Com: -0.219D+01-0.954D+00 0.287D+01 0.845D+00-0.126D+01 0.608D+00
 Coeff-Com:  0.968D+00-0.108D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.106D+00 0.142D+00-0.309D+01 0.310D+01-0.453D-01-0.327D+01
 Coeff:      0.241D+01 0.449D+00-0.470D+00 0.184D+01 0.757D+00-0.735D+00
 Coeff:     -0.219D+01-0.954D+00 0.287D+01 0.845D+00-0.126D+01 0.608D+00
 Coeff:      0.968D+00-0.108D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=6.60D-05 MaxDP=9.60D-03 DE= 7.72D-05 OVMax= 2.08D-02

 Cycle  45  Pass 1  IDiag  1:
 RMSU=  1.96D-06    CP:  1.00D+00  9.82D-01  3.66D-01  2.48D-01
 E= -3364.07467458453     Delta-E=       -0.000051740444 Rises=F Damp=F
 DIIS: error= 3.20D-04 at cycle  45 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.843D-01 0.402D-01-0.150D+01 0.163D+01-0.139D+00-0.329D+01
 Coeff-Com:  0.226D+01 0.703D+00-0.381D+00 0.196D+01 0.798D+00-0.873D+00
 Coeff-Com: -0.229D+01-0.795D+00 0.273D+01 0.893D+00-0.101D+01 0.542D+00
 Coeff-Com: -0.141D+01 0.105D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.842D-01 0.402D-01-0.149D+01 0.163D+01-0.139D+00-0.329D+01
 Coeff:      0.225D+01 0.702D+00-0.381D+00 0.195D+01 0.797D+00-0.872D+00
 Coeff:     -0.229D+01-0.794D+00 0.273D+01 0.892D+00-0.101D+01 0.541D+00
 Coeff:     -0.141D+01 0.105D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=2.87D-05 MaxDP=4.25D-03 DE=-5.17D-05 OVMax= 9.74D-03

 Cycle  46  Pass 1  IDiag  1:
 RMSU=  2.73D-06    CP:  1.00D+00  1.41D+00  6.72D-01 -2.58D-01 -2.04D-01
 E= -3364.07469927029     Delta-E=       -0.000024685758 Rises=F Damp=F
 DIIS: error= 2.93D-04 at cycle  46 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 2.93D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.181D+00 0.328D+00-0.401D+01 0.434D+01-0.542D+00-0.965D+01
 Coeff-Com:  0.957D+01-0.128D+01-0.694D+00 0.353D+01 0.128D+01-0.743D+00
 Coeff-Com: -0.331D+01-0.933D+00 0.349D+01 0.770D+00-0.151D+01-0.189D+00
 Coeff-Com: -0.377D+00 0.754D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.181D+00 0.327D+00-0.401D+01 0.434D+01-0.541D+00-0.964D+01
 Coeff:      0.956D+01-0.128D+01-0.693D+00 0.352D+01 0.127D+01-0.742D+00
 Coeff:     -0.331D+01-0.932D+00 0.348D+01 0.769D+00-0.151D+01-0.188D+00
 Coeff:     -0.376D+00 0.754D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=9.02D-05 MaxDP=1.33D-02 DE=-2.47D-05 OVMax= 2.28D-02

 Cycle  47  Pass 1  IDiag  1:
 RMSU=  8.83D-07    CP:  1.00D+00  5.50D-02  3.77D-01  2.20D-01  7.81D-01
                    CP: -1.90D-01
 E= -3364.07462354330     Delta-E=        0.000075726990 Rises=F Damp=F
 DIIS: error= 3.74D-04 at cycle  47 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.121D+00 0.177D+00-0.289D+01 0.295D+01-0.159D+00-0.424D+01
 Coeff-Com:  0.351D+01 0.152D+00-0.476D+00 0.207D+01 0.800D+00-0.677D+00
 Coeff-Com: -0.222D+01-0.899D+00 0.274D+01 0.850D+00-0.175D+01 0.110D+01
 Coeff-Com:  0.908D+00-0.107D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.121D+00 0.177D+00-0.289D+01 0.295D+01-0.159D+00-0.424D+01
 Coeff:      0.351D+01 0.152D+00-0.476D+00 0.207D+01 0.800D+00-0.677D+00
 Coeff:     -0.222D+01-0.899D+00 0.274D+01 0.850D+00-0.175D+01 0.110D+01
 Coeff:      0.908D+00-0.107D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=6.40D-05 MaxDP=9.25D-03 DE= 7.57D-05 OVMax= 2.00D-02

 Cycle  48  Pass 1  IDiag  1:
 RMSU=  2.50D-07    CP:  1.00D+00  1.01D+00  5.13D-01 -1.65D-02  1.51D+00
                    CP: -3.76D-01  7.14D-01
 E= -3364.07467436638     Delta-E=       -0.000050823086 Rises=F Damp=F
 DIIS: error= 3.23D-04 at cycle  48 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.830D-01 0.437D-01-0.167D+01 0.178D+01-0.962D-01-0.297D+01
 Coeff-Com:  0.191D+01 0.763D+00-0.382D+00 0.185D+01 0.766D+00-0.857D+00
 Coeff-Com: -0.222D+01-0.803D+00 0.271D+01 0.880D+00-0.115D+01 0.758D+00
 Coeff-Com: -0.149D+01 0.110D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.829D-01 0.436D-01-0.167D+01 0.177D+01-0.961D-01-0.296D+01
 Coeff:      0.191D+01 0.763D+00-0.382D+00 0.184D+01 0.765D+00-0.856D+00
 Coeff:     -0.222D+01-0.802D+00 0.271D+01 0.879D+00-0.115D+01 0.757D+00
 Coeff:     -0.149D+01 0.110D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=2.48D-05 MaxDP=3.75D-03 DE=-5.08D-05 OVMax= 8.06D-03

 Cycle  49  Pass 1  IDiag  1:
 RMSU=  2.43D-07    CP:  1.00D+00  1.37D+00  8.88D-01  5.81D-01 -3.84D-01
                    CP:  7.27D-01 -8.57D-01  2.65D-01
 E= -3364.07469823194     Delta-E=       -0.000023865558 Rises=F Damp=F
 DIIS: error= 2.92D-04 at cycle  49 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 2.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Large coefficients: NSaved= 20 BigCof=   10.09 CofMax=   10.00 Det=-5.54D-09
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=   10.10 CofMax=   10.00 Det=-5.64D-09
 Inversion failed.  Reducing to 18 matrices.
 Coeff-Com:  0.108D+00 0.203D+00-0.357D+01 0.368D+01-0.172D+00-0.448D+01
 Coeff-Com:  0.377D+01 0.903D-01-0.440D+00 0.230D+01 0.954D+00-0.833D+00
 Coeff-Com: -0.300D+01-0.103D+01 0.365D+01 0.656D+00-0.849D+00-0.339D-01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.107D+00 0.203D+00-0.357D+01 0.367D+01-0.172D+00-0.447D+01
 Coeff:      0.377D+01 0.902D-01-0.439D+00 0.229D+01 0.953D+00-0.832D+00
 Coeff:     -0.300D+01-0.103D+01 0.365D+01 0.655D+00-0.848D+00-0.327D-01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=9.01D-05 MaxDP=1.33D-02 DE=-2.39D-05 OVMax= 2.53D-02

 Cycle  50  Pass 1  IDiag  1:
 RMSU=  1.31D-06    CP:  1.00D+00  2.60D-02  5.81D-01  2.09D+00 -3.99D-02
                    CP:  1.18D+00 -1.06D+00  2.50D+00  1.81D-01
 E= -3364.07462879617     Delta-E=        0.000069435778 Rises=F Damp=F
 DIIS: error= 3.60D-04 at cycle  50 NSaved=  19.
 NSaved=19 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.469D-01-0.662D-02-0.288D+01 0.271D+01 0.316D+00 0.704D+00
 Coeff-Com: -0.201D+01 0.152D+01-0.358D+00 0.804D+00 0.507D+00-0.780D+00
 Coeff-Com: -0.185D+01-0.102D+01 0.305D+01 0.834D+00 0.113D+01 0.613D-02
 Coeff-Com: -0.171D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.469D-01-0.662D-02-0.288D+01 0.271D+01 0.316D+00 0.704D+00
 Coeff:     -0.201D+01 0.152D+01-0.358D+00 0.804D+00 0.507D+00-0.780D+00
 Coeff:     -0.185D+01-0.102D+01 0.305D+01 0.834D+00 0.113D+01 0.613D-02
 Coeff:     -0.171D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=6.87D-05 MaxDP=1.03D-02 DE= 6.94D-05 OVMax= 2.23D-02

 Cycle  51  Pass 1  IDiag  1:
 RMSU=  1.05D-06    CP:  1.00D+00  1.04D+00 -2.81D-01 -4.62D-01  6.92D-01
                    CP:  8.81D-01 -1.20D+00  2.31D+00  1.90D+00  7.80D-01
 E= -3364.07468001238     Delta-E=       -0.000051216216 Rises=F Damp=F
 DIIS: error= 3.11D-04 at cycle  51 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.733D-01 0.237D-01-0.166D+01 0.167D+01 0.116D-01-0.135D+01
 Coeff-Com:  0.601D-01 0.122D+01-0.325D+00 0.153D+01 0.681D+00-0.926D+00
 Coeff-Com: -0.218D+01-0.952D+00 0.299D+01 0.864D+00 0.346D+00-0.825D+00
 Coeff-Com: -0.160D+01 0.134D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.732D-01 0.237D-01-0.166D+01 0.167D+01 0.116D-01-0.135D+01
 Coeff:      0.600D-01 0.122D+01-0.325D+00 0.153D+01 0.680D+00-0.925D+00
 Coeff:     -0.218D+01-0.951D+00 0.299D+01 0.863D+00 0.345D+00-0.824D+00
 Coeff:     -0.160D+01 0.134D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=1.87D-05 MaxDP=2.47D-03 DE=-5.12D-05 OVMax= 6.06D-03

 Cycle  52  Pass 1  IDiag  1:
 RMSU=  9.21D-07    CP:  1.00D+00  1.30D+00 -4.96D-01 -2.50D+00  1.13D+00
                    CP:  9.67D-01  6.30D-02  1.17D+00  2.04D+00  1.53D-01
                    CP:  6.00D-01
 E= -3364.07469017485     Delta-E=       -0.000010162471 Rises=F Damp=F
 DIIS: error= 3.06D-04 at cycle  52 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.153D+00 0.262D+00-0.151D+01 0.188D+01-0.652D+00-0.749D+01
 Coeff-Com:  0.681D+01-0.366D+00-0.371D+00 0.342D+01 0.120D+01-0.102D+01
 Coeff-Com: -0.347D+01-0.103D+01 0.356D+01 0.734D+00-0.241D+01-0.194D+01
 Coeff-Com:  0.187D+01 0.136D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.153D+00 0.261D+00-0.150D+01 0.188D+01-0.652D+00-0.748D+01
 Coeff:      0.680D+01-0.366D+00-0.371D+00 0.341D+01 0.120D+01-0.101D+01
 Coeff:     -0.347D+01-0.103D+01 0.355D+01 0.733D+00-0.240D+01-0.194D+01
 Coeff:      0.186D+01 0.136D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=4.46D-05 MaxDP=6.33D-03 DE=-1.02D-05 OVMax= 1.21D-02

 Cycle  53  Pass 1  IDiag  1:
 RMSU=  6.98D-06    CP:  1.00D+00  6.48D-01 -1.11D+00 -3.00D+00  2.18D+00
                    CP:  2.20D+00  3.00D+00  7.86D-01  3.00D+00 -1.97D-01
                    CP:  7.29D-01  1.59D+00
 E= -3364.07465324746     Delta-E=        0.000036927396 Rises=F Damp=F
 DIIS: error= 3.46D-04 at cycle  53 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.941D-01 0.195D-01-0.513D+00 0.700D+00-0.234D+00-0.291D+01
 Coeff-Com:  0.152D+01 0.111D+01-0.303D+00 0.206D+01 0.794D+00-0.101D+01
 Coeff-Com: -0.237D+01-0.786D+00 0.281D+01 0.830D+00-0.144D+01-0.344D+00
 Coeff-Com:  0.303D+01-0.206D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.941D-01 0.195D-01-0.513D+00 0.700D+00-0.234D+00-0.291D+01
 Coeff:      0.152D+01 0.111D+01-0.303D+00 0.206D+01 0.794D+00-0.101D+01
 Coeff:     -0.237D+01-0.786D+00 0.281D+01 0.830D+00-0.144D+01-0.344D+00
 Coeff:      0.303D+01-0.206D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=6.88D-05 MaxDP=9.44D-03 DE= 3.69D-05 OVMax= 1.94D-02

 Cycle  54  Pass 1  IDiag  1:
 RMSU=  1.35D-06    CP:  1.00D+00  1.52D+00  1.93D+00  1.98D+00  7.89D-01
                    CP: -2.73D+00 -3.00D+00  2.10D+00  3.41D-01 -1.03D-01
                    CP: -1.01D+00  2.50D-01 -1.12D-02
 E= -3364.07469797093     Delta-E=       -0.000044723477 Rises=F Damp=F
 DIIS: error= 3.04D-04 at cycle  54 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.109D+00 0.368D-01 0.123D+00 0.156D+00-0.394D+00-0.393D+01
 Coeff-Com:  0.257D+01 0.924D+00-0.265D+00 0.239D+01 0.854D+00-0.109D+01
 Coeff-Com: -0.246D+01-0.587D+00 0.260D+01 0.832D+00-0.968D+00 0.317D+01
 Coeff-Com: -0.201D+01-0.107D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.108D+00 0.367D-01 0.122D+00 0.156D+00-0.394D+00-0.393D+01
 Coeff:      0.257D+01 0.923D+00-0.264D+00 0.238D+01 0.853D+00-0.109D+01
 Coeff:     -0.245D+01-0.587D+00 0.260D+01 0.831D+00-0.967D+00 0.316D+01
 Coeff:     -0.200D+01-0.107D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=1.75D-05 MaxDP=4.36D-03 DE=-4.47D-05 OVMax= 2.92D-03

 Cycle  55  Pass 1  IDiag  1:
 RMSU=  3.89D-07    CP:  1.00D+00  1.49D+00  7.08D-01 -1.58D+00  1.91D+00
                    CP: -7.28D-01  1.41D+00 -6.58D-01 -1.77D+00  4.91D-02
                    CP: -7.20D-01  3.71D-01 -6.02D-03  3.00D-01
 E= -3364.07469566792     Delta-E=        0.000002303019 Rises=F Damp=F
 DIIS: error= 3.09D-04 at cycle  55 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.147D+00 0.200D+00-0.125D+01 0.164D+01-0.615D+00-0.724D+01
 Coeff-Com:  0.652D+01-0.263D+00-0.331D+00 0.322D+01 0.115D+01-0.107D+01
 Coeff-Com: -0.333D+01-0.556D+00 0.320D+01 0.672D+00-0.139D+00 0.113D+01
 Coeff-Com:  0.716D+00-0.279D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.147D+00 0.200D+00-0.125D+01 0.164D+01-0.615D+00-0.724D+01
 Coeff:      0.652D+01-0.263D+00-0.331D+00 0.322D+01 0.115D+01-0.107D+01
 Coeff:     -0.333D+01-0.556D+00 0.320D+01 0.672D+00-0.139D+00 0.113D+01
 Coeff:      0.716D+00-0.279D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=7.86D-05 MaxDP=1.13D-02 DE= 2.30D-06 OVMax= 2.22D-02

 Cycle  56  Pass 1  IDiag  1:
 RMSU=  1.81D-06    CP:  1.00D+00  3.38D-01  1.64D+00  2.32D+00 -1.10D-01
                    CP: -1.32D+00 -2.82D+00  3.00D+00  3.00D+00 -4.46D-01
                    CP: -1.51D+00  1.30D-01  6.74D-03  6.05D-01  3.17D-02
 E= -3364.07463922064     Delta-E=        0.000056447276 Rises=F Damp=F
 DIIS: error= 3.55D-04 at cycle  56 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.867D-01 0.381D-01-0.172D+01 0.174D+01-0.199D-01-0.181D+01
 Coeff-Com:  0.601D+00 0.104D+01-0.350D+00 0.162D+01 0.690D+00-0.889D+00
 Coeff-Com: -0.211D+01-0.866D+00 0.282D+01 0.880D+00 0.157D+00-0.474D-01
 Coeff-Com:  0.533D+00-0.139D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.867D-01 0.381D-01-0.172D+01 0.174D+01-0.199D-01-0.181D+01
 Coeff:      0.601D+00 0.104D+01-0.350D+00 0.162D+01 0.690D+00-0.889D+00
 Coeff:     -0.211D+01-0.866D+00 0.282D+01 0.880D+00 0.157D+00-0.474D-01
 Coeff:      0.533D+00-0.139D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=6.41D-05 MaxDP=9.20D-03 DE= 5.64D-05 OVMax= 1.80D-02

 Cycle  57  Pass 1  IDiag  1:
 RMSU=  3.32D-06    CP:  1.00D+00  1.20D+00 -5.59D-01 -2.99D+00  2.02D+00
                    CP:  1.35D+00  3.00D+00 -3.00D+00 -3.00D+00  1.08D+00
                    CP: -1.13D+00 -5.21D-01 -3.87D-03 -1.83D-01  1.31D+00
                    CP: -4.98D-01
 E= -3364.07468296134     Delta-E=       -0.000043740705 Rises=F Damp=F
 DIIS: error= 3.17D-04 at cycle  57 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.890D-01 0.226D-01-0.114D+01 0.122D+01-0.910D-01-0.209D+01
 Coeff-Com:  0.783D+00 0.112D+01-0.322D+00 0.175D+01 0.716D+00-0.975D+00
 Coeff-Com: -0.214D+01-0.751D+00 0.271D+01 0.884D+00 0.683D-01 0.610D-01
 Coeff-Com: -0.148D+01 0.566D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.889D-01 0.226D-01-0.114D+01 0.122D+01-0.909D-01-0.209D+01
 Coeff:      0.783D+00 0.112D+01-0.322D+00 0.175D+01 0.715D+00-0.974D+00
 Coeff:     -0.213D+01-0.750D+00 0.271D+01 0.883D+00 0.682D-01 0.609D-01
 Coeff:     -0.148D+01 0.566D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=1.23D-05 MaxDP=1.70D-03 DE=-4.37D-05 OVMax= 3.45D-03

 Cycle  58  Pass 1  IDiag  1:
 RMSU=  1.35D-06    CP:  1.00D+00  1.36D+00 -7.82D-01 -3.00D+00  2.77D+00
                    CP:  2.02D+00  3.00D+00 -3.00D+00 -3.00D+00  1.75D+00
                    CP: -1.28D+00 -3.55D-01  6.90D-01 -4.29D-01  2.29D+00
                    CP: -1.49D+00  1.69D+00
 E= -3364.07468990476     Delta-E=       -0.000006943412 Rises=F Damp=F
 DIIS: error= 3.13D-04 at cycle  58 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.111D+00 0.186D+00-0.320D+01 0.335D+01-0.234D+00-0.501D+01
 Coeff-Com:  0.435D+01-0.337D-01-0.418D+00 0.241D+01 0.978D+00-0.872D+00
 Coeff-Com: -0.302D+01-0.835D+00 0.350D+01 0.642D+00 0.601D+00-0.772D+00
 Coeff-Com: -0.399D+00-0.340D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.111D+00 0.185D+00-0.319D+01 0.335D+01-0.234D+00-0.500D+01
 Coeff:      0.434D+01-0.336D-01-0.417D+00 0.241D+01 0.977D+00-0.871D+00
 Coeff:     -0.302D+01-0.834D+00 0.349D+01 0.642D+00 0.601D+00-0.771D+00
 Coeff:     -0.399D+00-0.339D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=1.05D-04 MaxDP=1.44D-02 DE=-6.94D-06 OVMax= 2.77D-02

 Cycle  59  Pass 1  IDiag  1:
 RMSU=  1.45D-06    CP:  1.00D+00 -1.36D-01  7.98D-01  2.90D+00 -1.22D+00
                    CP:  9.27D-01 -2.95D+00  3.00D+00  3.00D+00  1.53D-02
                    CP: -2.21D-01 -5.37D-02 -8.61D-03 -4.76D-02  2.58D+00
                    CP:  1.11D+00 -3.56D-01 -4.01D-02
 E= -3364.07462275880     Delta-E=        0.000067145958 Rises=F Damp=F
 DIIS: error= 3.64D-04 at cycle  59 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.737D-01 0.591D-01-0.273D+01 0.263D+01 0.144D+00-0.563D+00
 Coeff-Com: -0.605D+00 0.115D+01-0.332D+00 0.123D+01 0.608D+00-0.795D+00
 Coeff-Com: -0.213D+01-0.101D+01 0.306D+01 0.853D+00 0.141D+00 0.172D+00
 Coeff-Com:  0.223D+00-0.118D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.737D-01 0.591D-01-0.273D+01 0.263D+01 0.144D+00-0.563D+00
 Coeff:     -0.605D+00 0.115D+01-0.332D+00 0.123D+01 0.608D+00-0.795D+00
 Coeff:     -0.213D+01-0.101D+01 0.306D+01 0.853D+00 0.141D+00 0.172D+00
 Coeff:      0.223D+00-0.118D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=8.13D-05 MaxDP=1.15D-02 DE= 6.71D-05 OVMax= 2.53D-02

 Cycle  60  Pass 1  IDiag  1:
 RMSU=  7.68D-07    CP:  1.00D+00  1.04D+00 -3.34D-01 -1.35D+00  1.69D+00
                    CP:  9.69D-01  2.84D+00 -3.00D+00 -3.00D+00  1.76D+00
                    CP: -3.62D-01 -1.47D-01  7.91D-03  5.62D-02 -1.73D+00
                    CP: -1.15D+00  9.64D-01 -1.13D+00 -1.10D+00
 E= -3364.07467653316     Delta-E=       -0.000053774364 Rises=F Damp=F
 DIIS: error= 3.19D-04 at cycle  60 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.751D-01 0.325D-01-0.172D+01 0.172D+01 0.187D-01-0.107D+01
 Coeff-Com: -0.189D+00 0.120D+01-0.271D+00 0.143D+01 0.644D+00-0.906D+00
 Coeff-Com: -0.217D+01-0.810D+00 0.283D+01 0.878D+00 0.337D+00-0.473D+00
 Coeff-Com: -0.136D+01 0.801D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.750D-01 0.325D-01-0.172D+01 0.171D+01 0.187D-01-0.107D+01
 Coeff:     -0.189D+00 0.120D+01-0.271D+00 0.143D+01 0.643D+00-0.905D+00
 Coeff:     -0.217D+01-0.809D+00 0.283D+01 0.877D+00 0.337D+00-0.473D+00
 Coeff:     -0.136D+01 0.801D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=1.99D-05 MaxDP=3.37D-03 DE=-5.38D-05 OVMax= 5.09D-03

 Cycle  61  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3364.07468832070     Delta-E=       -0.000011787539 Rises=F Damp=F
 DIIS: error= 3.12D-04 at cycle  61 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.104D+00 0.182D+00-0.359D+01 0.370D+01-0.155D+00-0.449D+01
 Coeff-Com:  0.380D+01 0.795D-01-0.438D+00 0.226D+01 0.953D+00-0.851D+00
 Coeff-Com: -0.301D+01-0.920D+00 0.363D+01 0.626D+00 0.403D+00-0.851D+00
 Coeff-Com: -0.579D+00 0.143D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.104D+00 0.182D+00-0.359D+01 0.370D+01-0.155D+00-0.448D+01
 Coeff:      0.379D+01 0.794D-01-0.438D+00 0.226D+01 0.952D+00-0.850D+00
 Coeff:     -0.300D+01-0.919D+00 0.362D+01 0.625D+00 0.402D+00-0.849D+00
 Coeff:     -0.578D+00 0.144D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=1.43D-02 DE=-1.18D-05 OVMax= 2.65D-02

 Cycle  62  Pass 1  IDiag  1:
 RMSU=  1.01D-04    CP:  1.00D+00
 E= -3364.07461984569     Delta-E=        0.000068475011 Rises=F Damp=F
 DIIS: error= 3.68D-04 at cycle  62 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.701D-01 0.692D-01-0.269D+01 0.259D+01 0.131D+00-0.567D+00
 Coeff-Com: -0.529D+00 0.106D+01-0.338D+00 0.118D+01 0.588D+00-0.719D+00
 Coeff-Com: -0.204D+01-0.103D+01 0.299D+01 0.847D+00 0.418D+00-0.451D+00
 Coeff-Com:  0.634D+00-0.120D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.701D-01 0.692D-01-0.269D+01 0.259D+01 0.131D+00-0.567D+00
 Coeff:     -0.529D+00 0.106D+01-0.338D+00 0.118D+01 0.588D+00-0.719D+00
 Coeff:     -0.204D+01-0.103D+01 0.299D+01 0.847D+00 0.418D+00-0.451D+00
 Coeff:      0.634D+00-0.120D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=8.31D-05 MaxDP=1.20D-02 DE= 6.85D-05 OVMax= 2.65D-02

 Cycle  63  Pass 1  IDiag  1:
 RMSU=  7.04D-06    CP:  1.00D+00  1.79D-01
 E= -3364.07467694270     Delta-E=       -0.000057097014 Rises=F Damp=F
 DIIS: error= 3.18D-04 at cycle  63 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.713D-01 0.317D-01-0.181D+01 0.177D+01 0.600D-01-0.671D+00
 Coeff-Com: -0.585D+00 0.124D+01-0.264D+00 0.130D+01 0.598D+00-0.889D+00
 Coeff-Com: -0.204D+01-0.793D+00 0.275D+01 0.863D+00 0.605D+00-0.864D+00
 Coeff-Com: -0.138D+01 0.101D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.712D-01 0.316D-01-0.181D+01 0.176D+01 0.599D-01-0.671D+00
 Coeff:     -0.584D+00 0.124D+01-0.264D+00 0.130D+01 0.597D+00-0.888D+00
 Coeff:     -0.204D+01-0.792D+00 0.275D+01 0.862D+00 0.604D+00-0.863D+00
 Coeff:     -0.138D+01 0.101D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=1.28D-05 MaxDP=1.82D-03 DE=-5.71D-05 OVMax= 4.10D-03

 Cycle  64  Pass 1  IDiag  1:
 RMSU=  1.93D-06    CP:  1.00D+00  5.36D-02  9.83D-01
 E= -3364.07468629678     Delta-E=       -0.000009354075 Rises=F Damp=F
 DIIS: error= 3.11D-04 at cycle  64 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.103D+00 0.184D+00-0.343D+01 0.357D+01-0.196D+00-0.475D+01
 Coeff-Com:  0.408D+01 0.143D-01-0.434D+00 0.233D+01 0.968D+00-0.833D+00
 Coeff-Com: -0.304D+01-0.902D+00 0.361D+01 0.620D+00 0.497D+00-0.115D+01
 Coeff-Com: -0.664D+00 0.423D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.103D+00 0.184D+00-0.343D+01 0.357D+01-0.196D+00-0.475D+01
 Coeff:      0.408D+01 0.143D-01-0.434D+00 0.233D+01 0.967D+00-0.832D+00
 Coeff:     -0.303D+01-0.901D+00 0.360D+01 0.619D+00 0.497D+00-0.115D+01
 Coeff:     -0.663D+00 0.423D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=9.47D-05 MaxDP=1.36D-02 DE=-9.35D-06 OVMax= 2.52D-02

 Cycle  65  Pass 1  IDiag  1:
 RMSU=  1.94D-06    CP:  1.00D+00  9.86D-01 -5.26D-01 -1.34D-01
 E= -3364.07462047562     Delta-E=        0.000065821164 Rises=F Damp=F
 DIIS: error= 3.67D-04 at cycle  65 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.691D-01 0.590D-01-0.218D+01 0.213D+01 0.537D-01-0.982D+00
 Coeff-Com: -0.144D+00 0.103D+01-0.298D+00 0.131D+01 0.606D+00-0.752D+00
 Coeff-Com: -0.209D+01-0.900D+00 0.286D+01 0.829D+00 0.682D+00-0.910D+00
 Coeff-Com:  0.831D+00-0.122D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.691D-01 0.590D-01-0.218D+01 0.213D+01 0.537D-01-0.982D+00
 Coeff:     -0.144D+00 0.103D+01-0.298D+00 0.131D+01 0.606D+00-0.752D+00
 Coeff:     -0.209D+01-0.900D+00 0.286D+01 0.829D+00 0.682D+00-0.910D+00
 Coeff:      0.831D+00-0.122D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=8.45D-05 MaxDP=1.22D-02 DE= 6.58D-05 OVMax= 2.72D-02

 Cycle  66  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  1.00D+00  1.59D-01  1.32D+00  5.46D-01  4.92D-01
 E= -3364.07467883773     Delta-E=       -0.000058362113 Rises=F Damp=F
 DIIS: error= 3.17D-04 at cycle  66 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.699D-01 0.345D-01-0.182D+01 0.178D+01 0.588D-01-0.690D+00
 Coeff-Com: -0.544D+00 0.121D+01-0.268D+00 0.129D+01 0.591D+00-0.869D+00
 Coeff-Com: -0.201D+01-0.795D+00 0.273D+01 0.861D+00 0.730D+00-0.105D+01
 Coeff-Com: -0.139D+01 0.107D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.698D-01 0.344D-01-0.182D+01 0.178D+01 0.587D-01-0.689D+00
 Coeff:     -0.544D+00 0.121D+01-0.268D+00 0.128D+01 0.590D+00-0.867D+00
 Coeff:     -0.201D+01-0.794D+00 0.273D+01 0.860D+00 0.729D+00-0.105D+01
 Coeff:     -0.138D+01 0.107D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=9.05D-06 MaxDP=1.22D-03 DE=-5.84D-05 OVMax= 2.88D-03

 Cycle  67  Pass 1  IDiag  1:
 RMSU=  2.62D-07    CP:  1.00D+00  7.42D-02  1.59D+00  1.54D+00 -6.22D-02
                    CP:  4.72D-01
 E= -3364.07468532014     Delta-E=       -0.000006482413 Rises=F Damp=F
 DIIS: error= 3.11D-04 at cycle  67 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.105D+00 0.178D+00-0.318D+01 0.335D+01-0.235D+00-0.498D+01
 Coeff-Com:  0.428D+01 0.192D-01-0.414D+00 0.241D+01 0.985D+00-0.872D+00
 Coeff-Com: -0.308D+01-0.826D+00 0.356D+01 0.614D+00 0.580D+00-0.128D+01
 Coeff-Com: -0.563D+00 0.352D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.104D+00 0.178D+00-0.317D+01 0.334D+01-0.235D+00-0.497D+01
 Coeff:      0.427D+01 0.192D-01-0.414D+00 0.241D+01 0.984D+00-0.871D+00
 Coeff:     -0.308D+01-0.825D+00 0.355D+01 0.613D+00 0.579D+00-0.128D+01
 Coeff:     -0.562D+00 0.353D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=9.14D-05 MaxDP=1.32D-02 DE=-6.48D-06 OVMax= 2.44D-02

 Cycle  68  Pass 1  IDiag  1:
 RMSU=  3.06D-07    CP:  1.00D+00  9.66D-01 -6.27D-01 -3.80D-01  8.26D-01
                    CP:  5.03D-01 -8.38D-01
 E= -3364.07462153479     Delta-E=        0.000063785347 Rises=F Damp=F
 DIIS: error= 3.67D-04 at cycle  68 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.707D-01 0.521D-01-0.194D+01 0.192D+01 0.295D-01-0.114D+01
 Coeff-Com: -0.163D-01 0.104D+01-0.282D+00 0.137D+01 0.615D+00-0.793D+00
 Coeff-Com: -0.209D+01-0.834D+00 0.280D+01 0.825D+00 0.786D+00-0.104D+01
 Coeff-Com:  0.842D+00-0.122D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.707D-01 0.521D-01-0.194D+01 0.192D+01 0.295D-01-0.114D+01
 Coeff:     -0.163D-01 0.104D+01-0.282D+00 0.137D+01 0.615D+00-0.793D+00
 Coeff:     -0.209D+01-0.834D+00 0.280D+01 0.825D+00 0.786D+00-0.104D+01
 Coeff:      0.842D+00-0.122D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=8.40D-05 MaxDP=1.21D-02 DE= 6.38D-05 OVMax= 2.70D-02

 Cycle  69  Pass 1  IDiag  1:
 RMSU=  3.80D-07    CP:  1.00D+00  1.52D-01  1.82D+00  1.21D+00  4.47D-01
                    CP:  1.74D+00  1.91D+00 -9.58D-01
 E= -3364.07467923409     Delta-E=       -0.000057699298 Rises=F Damp=F
 DIIS: error= 3.17D-04 at cycle  69 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.705D-01 0.360D-01-0.178D+01 0.175D+01 0.478D-01-0.798D+00
 Coeff-Com: -0.441D+00 0.120D+01-0.268D+00 0.132D+01 0.596D+00-0.880D+00
 Coeff-Com: -0.201D+01-0.773D+00 0.272D+01 0.856D+00 0.801D+00-0.110D+01
 Coeff-Com: -0.137D+01 0.103D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.704D-01 0.360D-01-0.178D+01 0.174D+01 0.477D-01-0.797D+00
 Coeff:     -0.441D+00 0.120D+01-0.267D+00 0.132D+01 0.595D+00-0.879D+00
 Coeff:     -0.201D+01-0.772D+00 0.271D+01 0.855D+00 0.800D+00-0.110D+01
 Coeff:     -0.136D+01 0.103D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=7.36D-06 MaxDP=1.09D-03 DE=-5.77D-05 OVMax= 2.22D-03

 Cycle  70  Pass 1  IDiag  1:
 RMSU=  3.80D-07    CP:  1.00D+00  8.77D-02  2.20D+00  2.25D+00  3.77D-02
                    CP:  1.27D+00  3.00D+00 -1.20D+00  1.02D+00
 E= -3364.07468401333     Delta-E=       -0.000004779236 Rises=F Damp=F
 DIIS: error= 3.13D-04 at cycle  70 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.105D+00 0.177D+00-0.315D+01 0.332D+01-0.235D+00-0.498D+01
 Coeff-Com:  0.427D+01 0.269D-01-0.412D+00 0.242D+01 0.987D+00-0.878D+00
 Coeff-Com: -0.309D+01-0.819D+00 0.355D+01 0.616D+00 0.581D+00-0.123D+01
 Coeff-Com: -0.578D+00 0.316D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.105D+00 0.177D+00-0.315D+01 0.332D+01-0.235D+00-0.498D+01
 Coeff:      0.427D+01 0.268D-01-0.411D+00 0.241D+01 0.986D+00-0.877D+00
 Coeff:     -0.308D+01-0.818D+00 0.354D+01 0.615D+00 0.580D+00-0.123D+01
 Coeff:     -0.578D+00 0.316D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=9.03D-05 MaxDP=1.29D-02 DE=-4.78D-06 OVMax= 2.41D-02

 Cycle  71  Pass 1  IDiag  1:
 RMSU=  8.86D-08    CP:  1.00D+00  9.60D-01 -5.43D-01 -5.94D-01  3.83D-01
                    CP:  7.32D-01 -1.88D+00  1.74D+00 -1.10D-01 -1.30D-01
 E= -3364.07462205954     Delta-E=        0.000061953785 Rises=F Damp=F
 DIIS: error= 3.66D-04 at cycle  71 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.66D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.714D-01 0.535D-01-0.202D+01 0.199D+01 0.377D-01-0.117D+01
 Coeff-Com:  0.213D-01 0.103D+01-0.289D+00 0.138D+01 0.624D+00-0.799D+00
 Coeff-Com: -0.211D+01-0.854D+00 0.283D+01 0.829D+00 0.779D+00-0.999D+00
 Coeff-Com:  0.794D+00-0.121D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.714D-01 0.535D-01-0.202D+01 0.199D+01 0.377D-01-0.117D+01
 Coeff:      0.213D-01 0.103D+01-0.289D+00 0.138D+01 0.624D+00-0.799D+00
 Coeff:     -0.211D+01-0.854D+00 0.283D+01 0.829D+00 0.779D+00-0.999D+00
 Coeff:      0.794D+00-0.121D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=8.20D-05 MaxDP=1.18D-02 DE= 6.20D-05 OVMax= 2.62D-02

 Cycle  72  Pass 1  IDiag  1:
 RMSU=  2.04D-07    CP:  1.00D+00  1.73D-01  2.29D+00  2.05D+00  5.87D-01
                    CP:  1.95D+00  3.00D+00 -2.62D+00  2.40D+00  8.21D-01
                    CP:  2.39D+00
 E= -3364.07467780693     Delta-E=       -0.000055747390 Rises=F Damp=F
 DIIS: error= 3.18D-04 at cycle  72 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.713D-01 0.405D-01-0.182D+01 0.179D+01 0.455D-01-0.875D+00
 Coeff-Com: -0.351D+00 0.117D+01-0.272D+00 0.134D+01 0.601D+00-0.878D+00
 Coeff-Com: -0.202D+01-0.778D+00 0.273D+01 0.852D+00 0.805D+00-0.106D+01
 Coeff-Com: -0.136D+01 0.964D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.712D-01 0.404D-01-0.182D+01 0.178D+01 0.454D-01-0.874D+00
 Coeff:     -0.351D+00 0.117D+01-0.272D+00 0.134D+01 0.601D+00-0.877D+00
 Coeff:     -0.202D+01-0.777D+00 0.273D+01 0.851D+00 0.804D+00-0.105D+01
 Coeff:     -0.136D+01 0.964D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=7.54D-06 MaxDP=9.78D-04 DE=-5.57D-05 OVMax= 2.27D-03

 Cycle  73  Pass 1  IDiag  1:
 RMSU=  2.04D-07    CP:  1.00D+00  1.07D-01  2.67D+00  3.00D+00  4.12D-01
                    CP:  1.75D+00  3.00D+00 -2.94D+00  2.38D+00  3.00D+00
                    CP:  3.00D+00  9.30D-01
 E= -3364.07468243989     Delta-E=       -0.000004632957 Rises=F Damp=F
 DIIS: error= 3.15D-04 at cycle  73 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.105D+00 0.176D+00-0.321D+01 0.338D+01-0.220D+00-0.489D+01
 Coeff-Com:  0.418D+01 0.377D-01-0.415D+00 0.239D+01 0.982D+00-0.865D+00
 Coeff-Com: -0.308D+01-0.842D+00 0.356D+01 0.621D+00 0.552D+00-0.113D+01
 Coeff-Com: -0.672D+00 0.350D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.105D+00 0.176D+00-0.321D+01 0.337D+01-0.220D+00-0.488D+01
 Coeff:      0.418D+01 0.377D-01-0.414D+00 0.238D+01 0.981D+00-0.864D+00
 Coeff:     -0.307D+01-0.841D+00 0.356D+01 0.620D+00 0.552D+00-0.113D+01
 Coeff:     -0.671D+00 0.351D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=8.88D-05 MaxDP=1.25D-02 DE=-4.63D-06 OVMax= 2.36D-02

 Cycle  74  Pass 1  IDiag  1:
 RMSU=  7.54D-08    CP:  1.00D+00  9.55D-01 -4.88D-01 -9.06D-01 -4.65D-02
                    CP:  7.78D-01 -3.00D+00  2.37D+00 -3.61D-01 -5.49D-01
                    CP:  2.15D+00 -5.09D-03  1.25D-03
 E= -3364.07462264070     Delta-E=        0.000059799188 Rises=F Damp=F
 DIIS: error= 3.65D-04 at cycle  74 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.721D-01 0.589D-01-0.216D+01 0.213D+01 0.482D-01-0.121D+01
 Coeff-Com:  0.889D-01 0.994D+00-0.299D+00 0.139D+01 0.635D+00-0.791D+00
 Coeff-Com: -0.214D+01-0.890D+00 0.290D+01 0.828D+00 0.735D+00-0.907D+00
 Coeff-Com:  0.725D+00-0.120D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.721D-01 0.589D-01-0.216D+01 0.213D+01 0.482D-01-0.121D+01
 Coeff:      0.889D-01 0.994D+00-0.299D+00 0.139D+01 0.635D+00-0.791D+00
 Coeff:     -0.214D+01-0.890D+00 0.290D+01 0.828D+00 0.735D+00-0.907D+00
 Coeff:      0.725D+00-0.120D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=7.90D-05 MaxDP=1.12D-02 DE= 5.98D-05 OVMax= 2.48D-02

 Cycle  75  Pass 1  IDiag  1:
 RMSU=  6.75D-07    CP:  1.00D+00  2.09D-01  2.69D+00  2.89D+00  8.94D-01
                    CP:  2.07D+00  3.00D+00 -3.00D+00  3.00D+00  2.40D+00
                    CP:  3.00D+00  2.54D+00 -7.21D-02  2.16D-01
 E= -3364.07467534659     Delta-E=       -0.000052705885 Rises=F Damp=F
 DIIS: error= 3.19D-04 at cycle  75 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.717D-01 0.454D-01-0.191D+01 0.187D+01 0.487D-01-0.931D+00
 Coeff-Com: -0.275D+00 0.114D+01-0.279D+00 0.135D+01 0.607D+00-0.867D+00
 Coeff-Com: -0.204D+01-0.800D+00 0.277D+01 0.847D+00 0.784D+00-0.984D+00
 Coeff-Com: -0.137D+01 0.919D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.716D-01 0.454D-01-0.190D+01 0.187D+01 0.487D-01-0.930D+00
 Coeff:     -0.275D+00 0.114D+01-0.279D+00 0.134D+01 0.606D+00-0.866D+00
 Coeff:     -0.204D+01-0.799D+00 0.277D+01 0.846D+00 0.783D+00-0.983D+00
 Coeff:     -0.137D+01 0.919D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=8.72D-06 MaxDP=1.14D-03 DE=-5.27D-05 OVMax= 2.60D-03

 Cycle  76  Pass 1  IDiag  1:
 RMSU=  1.99D-06    CP:  1.00D+00  1.32D-01  3.00D+00  3.00D+00  9.53D-01
                    CP:  2.05D+00  3.00D+00 -3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.35D+00  3.00D+00 -2.44D+00  1.25D+00
 E= -3364.07468062994     Delta-E=       -0.000005283357 Rises=F Damp=F
 DIIS: error= 3.16D-04 at cycle  76 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.16D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.104D+00 0.175D+00-0.329D+01 0.344D+01-0.200D+00-0.476D+01
 Coeff-Com:  0.405D+01 0.493D-01-0.418D+00 0.235D+01 0.973D+00-0.844D+00
 Coeff-Com: -0.306D+01-0.877D+00 0.358D+01 0.628D+00 0.520D+00-0.104D+01
 Coeff-Com: -0.794D+00 0.421D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.104D+00 0.175D+00-0.328D+01 0.343D+01-0.199D+00-0.476D+01
 Coeff:      0.405D+01 0.493D-01-0.418D+00 0.234D+01 0.972D+00-0.843D+00
 Coeff:     -0.306D+01-0.876D+00 0.357D+01 0.627D+00 0.519D+00-0.104D+01
 Coeff:     -0.793D+00 0.422D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=8.67D-05 MaxDP=1.20D-02 DE=-5.28D-06 OVMax= 2.29D-02

 Cycle  77  Pass 1  IDiag  1:
 RMSU=  6.60D-08    CP:  1.00D+00  9.47D-01 -4.49D-01 -1.23D+00 -3.88D-01
                    CP:  7.85D-01 -3.00D+00  2.75D+00 -5.27D-01 -1.54D+00
                    CP:  2.23D+00 -1.19D-01 -3.95D-01  2.31D+00  1.13D-02
                    CP:  2.85D-02
 E= -3364.07462343606     Delta-E=        0.000057193886 Rises=F Damp=F
 DIIS: error= 3.64D-04 at cycle  77 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.731D-01 0.668D-01-0.231D+01 0.227D+01 0.510D-01-0.133D+01
 Coeff-Com:  0.240D+00 0.935D+00-0.310D+00 0.142D+01 0.651D+00-0.776D+00
 Coeff-Com: -0.219D+01-0.927D+00 0.296D+01 0.823D+00 0.688D+00-0.830D+00
 Coeff-Com:  0.666D+00-0.118D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.731D-01 0.668D-01-0.231D+01 0.227D+01 0.510D-01-0.133D+01
 Coeff:      0.240D+00 0.935D+00-0.310D+00 0.142D+01 0.651D+00-0.776D+00
 Coeff:     -0.219D+01-0.927D+00 0.296D+01 0.823D+00 0.688D+00-0.830D+00
 Coeff:      0.666D+00-0.118D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=7.48D-05 MaxDP=1.05D-02 DE= 5.72D-05 OVMax= 2.30D-02

 Cycle  78  Pass 1  IDiag  1:
 RMSU=  5.70D-07    CP:  1.00D+00  2.54D-01  2.99D+00  3.00D+00  1.32D+00
                    CP:  2.17D+00  3.00D+00 -3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00 -4.55D-01  2.45D+00
                    CP:  4.48D-01  3.00D+00
 E= -3364.07467224133     Delta-E=       -0.000048805273 Rises=F Damp=F
 DIIS: error= 3.21D-04 at cycle  78 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.719D-01 0.507D-01-0.202D+01 0.198D+01 0.547D-01-0.981D+00
 Coeff-Com: -0.201D+00 0.110D+01-0.287D+00 0.135D+01 0.613D+00-0.851D+00
 Coeff-Com: -0.206D+01-0.829D+00 0.281D+01 0.841D+00 0.749D+00-0.908D+00
 Coeff-Com: -0.139D+01 0.904D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.718D-01 0.506D-01-0.201D+01 0.197D+01 0.547D-01-0.979D+00
 Coeff:     -0.201D+00 0.110D+01-0.286D+00 0.135D+01 0.612D+00-0.850D+00
 Coeff:     -0.206D+01-0.828D+00 0.281D+01 0.840D+00 0.748D+00-0.907D+00
 Coeff:     -0.139D+01 0.904D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=1.05D-05 MaxDP=1.35D-03 DE=-4.88D-05 OVMax= 3.07D-03

 Cycle  79  Pass 1  IDiag  1:
 RMSU=  1.46D-06    CP:  1.00D+00  1.63D-01  3.00D+00  3.00D+00  1.61D+00
                    CP:  2.23D+00  3.00D+00 -3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00 -3.00D+00  2.88D+00
                    CP:  2.62D+00 -3.00D+00 -1.51D+00
 E= -3364.07467860067     Delta-E=       -0.000006359342 Rises=F Damp=F
 DIIS: error= 3.17D-04 at cycle  79 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.103D+00 0.174D+00-0.333D+01 0.347D+01-0.183D+00-0.464D+01
 Coeff-Com:  0.393D+01 0.583D-01-0.420D+00 0.231D+01 0.965D+00-0.820D+00
 Coeff-Com: -0.304D+01-0.911D+00 0.358D+01 0.637D+00 0.496D+00-0.974D+00
 Coeff-Com: -0.913D+00 0.508D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.102D+00 0.173D+00-0.333D+01 0.346D+01-0.182D+00-0.463D+01
 Coeff:      0.393D+01 0.582D-01-0.419D+00 0.230D+01 0.964D+00-0.819D+00
 Coeff:     -0.304D+01-0.910D+00 0.358D+01 0.637D+00 0.495D+00-0.973D+00
 Coeff:     -0.912D+00 0.509D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=8.37D-05 MaxDP=1.13D-02 DE=-6.36D-06 OVMax= 2.18D-02

 Cycle  80  Pass 1  IDiag  1:
 RMSU=  1.74D-07    CP:  1.00D+00  9.31D-01 -4.21D-01 -1.47D+00 -5.92D-01
                    CP:  7.98D-01 -3.00D+00  2.73D+00 -4.79D-01 -2.32D+00
                    CP:  2.68D+00  8.56D-02 -7.02D-01  3.00D+00  2.52D-02
                    CP:  5.00D-02  2.15D+00 -3.04D-02 -1.50D-02
 E= -3364.07462463827     Delta-E=        0.000053962407 Rises=F Damp=F
 DIIS: error= 3.63D-04 at cycle  80 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.748D-01 0.758D-01-0.242D+01 0.239D+01 0.403D-01-0.155D+01
 Coeff-Com:  0.500D+00 0.855D+00-0.320D+00 0.148D+01 0.674D+00-0.762D+00
 Coeff-Com: -0.225D+01-0.954D+00 0.302D+01 0.817D+00 0.655D+00-0.801D+00
 Coeff-Com:  0.636D+00-0.116D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.748D-01 0.758D-01-0.242D+01 0.239D+01 0.403D-01-0.155D+01
 Coeff:      0.500D+00 0.855D+00-0.320D+00 0.148D+01 0.674D+00-0.762D+00
 Coeff:     -0.225D+01-0.954D+00 0.302D+01 0.817D+00 0.655D+00-0.801D+00
 Coeff:      0.636D+00-0.116D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=6.97D-05 MaxDP=9.51D-03 DE= 5.40D-05 OVMax= 2.08D-02

 Cycle  81  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3364.07466886136     Delta-E=       -0.000044223096 Rises=F Damp=F
 DIIS: error= 3.24D-04 at cycle  81 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.24D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.721D-01 0.563D-01-0.213D+01 0.209D+01 0.591D-01-0.105D+01
 Coeff-Com: -0.101D+00 0.106D+01-0.295D+00 0.136D+01 0.622D+00-0.831D+00
 Coeff-Com: -0.209D+01-0.861D+00 0.286D+01 0.835D+00 0.713D+00-0.846D+00
 Coeff-Com: -0.145D+01 0.928D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.720D-01 0.563D-01-0.213D+01 0.209D+01 0.590D-01-0.105D+01
 Coeff:     -0.100D+00 0.106D+01-0.294D+00 0.136D+01 0.621D+00-0.830D+00
 Coeff:     -0.209D+01-0.860D+00 0.286D+01 0.834D+00 0.713D+00-0.845D+00
 Coeff:     -0.144D+01 0.928D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=1.24D-05 MaxDP=1.55D-03 DE=-4.42D-05 OVMax= 3.54D-03

 Cycle  82  Pass 1  IDiag  1:
 RMSU=  1.24D-05    CP:  1.00D+00
 E= -3364.07467631325     Delta-E=       -0.000007451891 Rises=F Damp=F
 DIIS: error= 3.18D-04 at cycle  82 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.102D+00 0.171D+00-0.332D+01 0.345D+01-0.175D+00-0.456D+01
 Coeff-Com:  0.385D+01 0.616D-01-0.419D+00 0.228D+01 0.959D+00-0.800D+00
 Coeff-Com: -0.302D+01-0.939D+00 0.357D+01 0.651D+00 0.491D+00-0.953D+00
 Coeff-Com: -0.103D+01 0.619D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.101D+00 0.171D+00-0.331D+01 0.344D+01-0.175D+00-0.455D+01
 Coeff:      0.385D+01 0.615D-01-0.418D+00 0.228D+01 0.958D+00-0.799D+00
 Coeff:     -0.302D+01-0.938D+00 0.357D+01 0.651D+00 0.490D+00-0.952D+00
 Coeff:     -0.103D+01 0.620D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=7.95D-05 MaxDP=1.04D-02 DE=-7.45D-06 OVMax= 2.03D-02

 Cycle  83  Pass 1  IDiag  1:
 RMSU=  3.08D-05    CP:  1.00D+00 -3.00D+00
 E= -3364.07462645118     Delta-E=        0.000049862067 Rises=F Damp=F
 DIIS: error= 3.61D-04 at cycle  83 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.772D-01 0.851D-01-0.247D+01 0.246D+01 0.143D-01-0.187D+01
 Coeff-Com:  0.866D+00 0.757D+00-0.330D+00 0.157D+01 0.705D+00-0.753D+00
 Coeff-Com: -0.232D+01-0.971D+00 0.307D+01 0.811D+00 0.638D+00-0.822D+00
 Coeff-Com:  0.639D+00-0.115D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.772D-01 0.851D-01-0.247D+01 0.246D+01 0.143D-01-0.187D+01
 Coeff:      0.866D+00 0.757D+00-0.330D+00 0.157D+01 0.705D+00-0.753D+00
 Coeff:     -0.232D+01-0.971D+00 0.307D+01 0.811D+00 0.638D+00-0.822D+00
 Coeff:      0.639D+00-0.115D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=6.37D-05 MaxDP=8.42D-03 DE= 4.99D-05 OVMax= 1.83D-02

 Cycle  84  Pass 1  IDiag  1:
 RMSU=  4.04D-06    CP:  1.00D+00 -2.55D-01  3.29D-02
 E= -3364.07466560772     Delta-E=       -0.000039156536 Rises=F Damp=F
 DIIS: error= 3.26D-04 at cycle  84 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.728D-01 0.627D-01-0.223D+01 0.219D+01 0.572D-01-0.118D+01
 Coeff-Com:  0.578D-01 0.100D+01-0.303D+00 0.139D+01 0.635D+00-0.811D+00
 Coeff-Com: -0.214D+01-0.890D+00 0.291D+01 0.828D+00 0.681D+00-0.805D+00
 Coeff-Com: -0.152D+01 0.992D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.727D-01 0.626D-01-0.223D+01 0.219D+01 0.571D-01-0.118D+01
 Coeff:      0.577D-01 0.999D+00-0.303D+00 0.139D+01 0.635D+00-0.810D+00
 Coeff:     -0.213D+01-0.889D+00 0.291D+01 0.827D+00 0.680D+00-0.804D+00
 Coeff:     -0.152D+01 0.992D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=1.41D-05 MaxDP=1.70D-03 DE=-3.92D-05 OVMax= 3.86D-03

 Cycle  85  Pass 1  IDiag  1:
 RMSU=  5.13D-07    CP:  1.00D+00  8.77D-01  3.85D-02  1.21D+00
 E= -3364.07467380310     Delta-E=       -0.000008195379 Rises=F Damp=F
 DIIS: error= 3.20D-04 at cycle  85 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.101D+00 0.168D+00-0.323D+01 0.336D+01-0.179D+00-0.453D+01
 Coeff-Com:  0.383D+01 0.577D-01-0.417D+00 0.228D+01 0.957D+00-0.785D+00
 Coeff-Com: -0.300D+01-0.959D+00 0.355D+01 0.671D+00 0.504D+00-0.972D+00
 Coeff-Com: -0.118D+01 0.774D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.101D+00 0.168D+00-0.323D+01 0.336D+01-0.179D+00-0.452D+01
 Coeff:      0.383D+01 0.576D-01-0.416D+00 0.228D+01 0.956D+00-0.784D+00
 Coeff:     -0.300D+01-0.958D+00 0.354D+01 0.670D+00 0.504D+00-0.971D+00
 Coeff:     -0.118D+01 0.774D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=7.37D-05 MaxDP=9.33D-03 DE=-8.20D-06 OVMax= 1.84D-02

 Cycle  86  Pass 1  IDiag  1:
 RMSU=  1.84D-07    CP:  1.00D+00 -3.00D+00  8.69D-01  4.55D-02 -7.76D-01
 E= -3364.07462906378     Delta-E=        0.000044739319 Rises=F Damp=F
 DIIS: error= 3.58D-04 at cycle  86 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.802D-01 0.942D-01-0.247D+01 0.249D+01-0.232D-01-0.226D+01
 Coeff-Com:  0.131D+01 0.649D+00-0.342D+00 0.168D+01 0.742D+00-0.750D+00
 Coeff-Com: -0.240D+01-0.982D+00 0.311D+01 0.810D+00 0.625D+00-0.864D+00
 Coeff-Com:  0.665D+00-0.115D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.802D-01 0.942D-01-0.247D+01 0.249D+01-0.232D-01-0.226D+01
 Coeff:      0.131D+01 0.649D+00-0.342D+00 0.168D+01 0.742D+00-0.750D+00
 Coeff:     -0.240D+01-0.982D+00 0.311D+01 0.810D+00 0.625D+00-0.864D+00
 Coeff:      0.665D+00-0.115D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=5.67D-05 MaxDP=7.23D-03 DE= 4.47D-05 OVMax= 1.57D-02

 Cycle  87  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  1.00D+00 -4.91D-01  5.98D-02  1.80D+00 -5.25D-01
                    CP:  3.04D-01
 E= -3364.07466274791     Delta-E=       -0.000033684129 Rises=F Damp=F
 DIIS: error= 3.28D-04 at cycle  87 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.742D-01 0.701D-01-0.231D+01 0.228D+01 0.453D-01-0.139D+01
 Coeff-Com:  0.307D+00 0.925D+00-0.312D+00 0.144D+01 0.656D+00-0.793D+00
 Coeff-Com: -0.219D+01-0.916D+00 0.296D+01 0.822D+00 0.653D+00-0.785D+00
 Coeff-Com: -0.163D+01 0.110D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.741D-01 0.700D-01-0.231D+01 0.228D+01 0.452D-01-0.139D+01
 Coeff:      0.307D+00 0.924D+00-0.312D+00 0.144D+01 0.656D+00-0.792D+00
 Coeff:     -0.219D+01-0.915D+00 0.296D+01 0.821D+00 0.652D+00-0.784D+00
 Coeff:     -0.163D+01 0.110D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.087 Goal=   None    Shift=    0.000
 RMSDP=1.51D-05 MaxDP=1.75D-03 DE=-3.37D-05 OVMax= 3.94D-03

 Cycle  88  Pass 1  IDiag  1:
 RMSU=  9.67D-08    CP:  1.00D+00  7.12D-01  7.17D-02  2.27D+00  1.52D+00
                    CP: -1.76D-01  8.79D-01
 E= -3364.07467110800     Delta-E=       -0.000008360088 Rises=F Damp=F
 DIIS: error= 3.22D-04 at cycle  88 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.100D+00 0.165D+00-0.311D+01 0.325D+01-0.191D+00-0.453D+01
 Coeff-Com:  0.383D+01 0.520D-01-0.417D+00 0.229D+01 0.958D+00-0.775D+00
 Coeff-Com: -0.298D+01-0.977D+00 0.351D+01 0.697D+00 0.520D+00-0.986D+00
 Coeff-Com: -0.136D+01 0.941D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.100D+00 0.164D+00-0.310D+01 0.324D+01-0.191D+00-0.452D+01
 Coeff:      0.383D+01 0.519D-01-0.416D+00 0.229D+01 0.956D+00-0.774D+00
 Coeff:     -0.297D+01-0.975D+00 0.351D+01 0.696D+00 0.519D+00-0.985D+00
 Coeff:     -0.135D+01 0.941D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=6.67D-05 MaxDP=8.07D-03 DE=-8.36D-06 OVMax= 1.62D-02

 Cycle  89  Pass 1  IDiag  1:
 RMSU=  3.17D-07    CP:  1.00D+00 -3.00D+00  7.03D-01  1.47D-01 -1.59D+00
                    CP:  3.00D+00 -9.18D-01 -1.67D+00
 E= -3364.07463240388     Delta-E=        0.000038704115 Rises=F Damp=F
 DIIS: error= 3.55D-04 at cycle  89 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.833D-01 0.104D+00-0.250D+01 0.254D+01-0.602D-01-0.264D+01
 Coeff-Com:  0.173D+01 0.546D+00-0.357D+00 0.179D+01 0.778D+00-0.749D+00
 Coeff-Com: -0.248D+01-0.100D+01 0.316D+01 0.812D+00 0.589D+00-0.852D+00
 Coeff-Com:  0.671D+00-0.117D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.833D-01 0.104D+00-0.250D+01 0.254D+01-0.602D-01-0.264D+01
 Coeff:      0.173D+01 0.546D+00-0.357D+00 0.179D+01 0.778D+00-0.749D+00
 Coeff:     -0.248D+01-0.100D+01 0.316D+01 0.812D+00 0.589D+00-0.852D+00
 Coeff:      0.671D+00-0.117D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=4.87D-05 MaxDP=5.93D-03 DE= 3.87D-05 OVMax= 1.28D-02

 Cycle  90  Pass 1  IDiag  1:
 RMSU=  1.63D-07    CP:  1.00D+00 -7.38D-01  7.96D-02  2.34D+00 -1.07D+00
                    CP:  2.64D+00  1.08D+00 -1.03D+00  2.65D-01
 E= -3364.07466005639     Delta-E=       -0.000027652509 Rises=F Damp=F
 DIIS: error= 3.31D-04 at cycle  90 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.767D-01 0.788D-01-0.236D+01 0.234D+01 0.198D-01-0.172D+01
 Coeff-Com:  0.679D+00 0.826D+00-0.323D+00 0.153D+01 0.688D+00-0.780D+00
 Coeff-Com: -0.227D+01-0.940D+00 0.302D+01 0.819D+00 0.624D+00-0.771D+00
 Coeff-Com: -0.178D+01 0.124D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.766D-01 0.787D-01-0.235D+01 0.234D+01 0.198D-01-0.172D+01
 Coeff:      0.678D+00 0.825D+00-0.323D+00 0.153D+01 0.687D+00-0.779D+00
 Coeff:     -0.227D+01-0.939D+00 0.301D+01 0.818D+00 0.623D+00-0.770D+00
 Coeff:     -0.178D+01 0.124D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=1.59D-05 MaxDP=1.81D-03 DE=-2.77D-05 OVMax= 3.91D-03

 Cycle  91  Pass 1  IDiag  1:
 RMSU=  3.04D-07    CP:  1.00D+00  5.08D-01  9.74D-02  3.00D+00  1.47D+00
                    CP:  1.54D-02  2.31D+00  2.84D+00  7.82D-03  1.14D-01
 E= -3364.07466834537     Delta-E=       -0.000008288982 Rises=F Damp=F
 DIIS: error= 3.24D-04 at cycle  91 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.24D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.997D-01 0.163D+00-0.310D+01 0.324D+01-0.186D+00-0.440D+01
 Coeff-Com:  0.371D+01 0.691D-01-0.425D+00 0.226D+01 0.947D+00-0.763D+00
 Coeff-Com: -0.293D+01-0.101D+01 0.349D+01 0.721D+00 0.490D+00-0.878D+00
 Coeff-Com: -0.141D+01 0.918D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.996D-01 0.163D+00-0.310D+01 0.323D+01-0.186D+00-0.440D+01
 Coeff:      0.371D+01 0.690D-01-0.424D+00 0.225D+01 0.946D+00-0.762D+00
 Coeff:     -0.292D+01-0.101D+01 0.349D+01 0.720D+00 0.490D+00-0.877D+00
 Coeff:     -0.141D+01 0.918D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=6.12D-05 MaxDP=7.00D-03 DE=-8.29D-06 OVMax= 1.41D-02

 Cycle  92  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  1.00D+00 -3.00D+00  5.77D-01 -1.20D-01 -1.15D+00
                    CP:  3.00D+00 -3.00D+00 -3.00D+00  3.00D+00 -8.70D-01
                    CP:  6.15D-02
 E= -3364.07463520754     Delta-E=        0.000033137834 Rises=F Damp=F
 DIIS: error= 3.53D-04 at cycle  92 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.854D-01 0.117D+00-0.274D+01 0.278D+01-0.598D-01-0.276D+01
 Coeff-Com:  0.189D+01 0.485D+00-0.381D+00 0.181D+01 0.792D+00-0.736D+00
 Coeff-Com: -0.252D+01-0.105D+01 0.324D+01 0.808D+00 0.470D+00-0.638D+00
 Coeff-Com:  0.533D+00-0.114D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.854D-01 0.117D+00-0.274D+01 0.278D+01-0.598D-01-0.276D+01
 Coeff:      0.189D+01 0.485D+00-0.381D+00 0.181D+01 0.792D+00-0.736D+00
 Coeff:     -0.252D+01-0.105D+01 0.324D+01 0.808D+00 0.470D+00-0.638D+00
 Coeff:      0.533D+00-0.114D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=4.01D-05 MaxDP=4.51D-03 DE= 3.31D-05 OVMax= 9.70D-03

 Cycle  93  Pass 1  IDiag  1:
 RMSU=  3.27D-07    CP:  1.00D+00 -1.18D+00  9.59D-02  2.65D+00 -3.78D-01
                    CP:  3.00D+00 -3.00D+00 -3.00D+00  3.00D+00  2.46D+00
                    CP: -7.22D-02  5.20D-01
 E= -3364.07465590621     Delta-E=       -0.000020698665 Rises=F Damp=F
 DIIS: error= 3.34D-04 at cycle  93 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.800D-01 0.885D-01-0.238D+01 0.239D+01-0.190D-01-0.215D+01
 Coeff-Com:  0.116D+01 0.710D+00-0.338D+00 0.165D+01 0.731D+00-0.775D+00
 Coeff-Com: -0.237D+01-0.966D+00 0.308D+01 0.821D+00 0.564D+00-0.713D+00
 Coeff-Com: -0.193D+01 0.135D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.799D-01 0.884D-01-0.238D+01 0.239D+01-0.190D-01-0.215D+01
 Coeff:      0.116D+01 0.709D+00-0.337D+00 0.165D+01 0.730D+00-0.774D+00
 Coeff:     -0.236D+01-0.965D+00 0.308D+01 0.820D+00 0.563D+00-0.713D+00
 Coeff:     -0.193D+01 0.135D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=1.95D-05 MaxDP=2.18D-03 DE=-2.07D-05 OVMax= 4.50D-03

 Cycle  94  Pass 1  IDiag  1:
 RMSU=  2.81D-06    CP:  1.00D+00  3.20D-01  1.25D-01  3.00D+00  9.55D-01
                    CP:  1.36D+00  3.00D+00  3.00D+00  1.95D-02  4.48D-01
                    CP:  3.00D+00 -8.54D-02  9.16D-01
 E= -3364.07466569159     Delta-E=       -0.000009785387 Rises=F Damp=F
 DIIS: error= 3.26D-04 at cycle  94 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.976D-01 0.166D+00-0.341D+01 0.350D+01-0.123D+00-0.392D+01
 Coeff-Com:  0.321D+01 0.148D+00-0.437D+00 0.210D+01 0.902D+00-0.735D+00
 Coeff-Com: -0.284D+01-0.106D+01 0.352D+01 0.720D+00 0.387D+00-0.560D+00
 Coeff-Com: -0.106D+01 0.389D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.975D-01 0.166D+00-0.341D+01 0.349D+01-0.123D+00-0.391D+01
 Coeff:      0.321D+01 0.147D+00-0.436D+00 0.209D+01 0.901D+00-0.734D+00
 Coeff:     -0.284D+01-0.106D+01 0.352D+01 0.719D+00 0.386D+00-0.559D+00
 Coeff:     -0.106D+01 0.390D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=6.29D-05 MaxDP=6.85D-03 DE=-9.79D-06 OVMax= 1.31D-02

 Cycle  95  Pass 1  IDiag  1:
 RMSU=  5.27D-07    CP:  1.00D+00 -3.00D+00  6.24D-01 -1.16D+00  2.09D+00
                    CP:  3.00D+00 -3.00D+00 -3.00D+00  3.00D+00 -1.78D-01
                    CP:  1.40D-01  3.00D+00 -9.48D-01  8.98D-03
 E= -3364.07463512201     Delta-E=        0.000030569579 Rises=F Damp=F
 DIIS: error= 3.53D-04 at cycle  95 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.854D-01 0.131D+00-0.325D+01 0.325D+01 0.443D-02-0.243D+01
 Coeff-Com:  0.158D+01 0.506D+00-0.399D+00 0.169D+01 0.764D+00-0.701D+00
 Coeff-Com: -0.250D+01-0.111D+01 0.335D+01 0.780D+00 0.309D+00-0.257D+00
 Coeff-Com:  0.218D+00-0.101D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.854D-01 0.131D+00-0.325D+01 0.325D+01 0.443D-02-0.243D+01
 Coeff:      0.158D+01 0.506D+00-0.399D+00 0.169D+01 0.764D+00-0.701D+00
 Coeff:     -0.250D+01-0.111D+01 0.335D+01 0.780D+00 0.309D+00-0.257D+00
 Coeff:      0.218D+00-0.101D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=3.57D-05 MaxDP=4.55D-03 DE= 3.06D-05 OVMax= 7.18D-03

 Cycle  96  Pass 1  IDiag  1:
 RMSU=  8.18D-07    CP:  1.00D+00 -1.85D+00  1.14D-01  2.95D+00  2.38D+00
                    CP:  3.00D+00 -3.00D+00 -3.00D+00  3.00D+00  3.00D+00
                    CP: -3.29D-01  1.95D+00  2.63D+00  4.94D-03  2.11D+00
 E= -3364.07464994235     Delta-E=       -0.000014820340 Rises=F Damp=F
 DIIS: error= 3.40D-04 at cycle  96 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.819D-01 0.100D+00-0.259D+01 0.260D+01-0.247D-01-0.230D+01
 Coeff-Com:  0.135D+01 0.653D+00-0.354D+00 0.170D+01 0.750D+00-0.775D+00
 Coeff-Com: -0.243D+01-0.100D+01 0.317D+01 0.813D+00 0.422D+00-0.528D+00
 Coeff-Com: -0.195D+01 0.130D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.818D-01 0.100D+00-0.258D+01 0.260D+01-0.246D-01-0.230D+01
 Coeff:      0.135D+01 0.652D+00-0.354D+00 0.169D+01 0.749D+00-0.774D+00
 Coeff:     -0.242D+01-0.100D+01 0.317D+01 0.812D+00 0.421D+00-0.527D+00
 Coeff:     -0.194D+01 0.130D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=2.74D-05 MaxDP=3.25D-03 DE=-1.48D-05 OVMax= 5.12D-03

 Cycle  97  Pass 1  IDiag  1:
 RMSU=  1.90D-06    CP:  1.00D+00  1.20D-01  1.91D-01  3.00D+00  3.27D-01
                    CP: -1.04D+00  3.00D+00 -9.90D-01  5.44D-01  2.25D+00
                    CP:  3.00D+00 -3.32D-01  3.00D+00  3.00D+00  4.42D-01
                    CP:  8.40D-02
 E= -3364.07466180106     Delta-E=       -0.000011858710 Rises=F Damp=F
 DIIS: error= 3.29D-04 at cycle  97 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.953D-01 0.166D+00-0.366D+01 0.369D+01-0.608D-01-0.343D+01
 Coeff-Com:  0.270D+01 0.244D+00-0.432D+00 0.195D+01 0.857D+00-0.720D+00
 Coeff-Com: -0.277D+01-0.107D+01 0.354D+01 0.703D+00 0.321D+00-0.360D+00
 Coeff-Com: -0.770D+00 0.127D-01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.952D-01 0.166D+00-0.365D+01 0.369D+01-0.607D-01-0.343D+01
 Coeff:      0.270D+01 0.244D+00-0.431D+00 0.194D+01 0.856D+00-0.719D+00
 Coeff:     -0.277D+01-0.107D+01 0.354D+01 0.702D+00 0.321D+00-0.360D+00
 Coeff:     -0.769D+00 0.139D-01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=6.64D-05 MaxDP=8.24D-03 DE=-1.19D-05 OVMax= 1.17D-02

 Cycle  98  Pass 1  IDiag  1:
 RMSU=  6.95D-07    CP:  1.00D+00 -3.00D+00  6.92D-01 -1.83D+00  3.00D+00
                    CP:  3.00D+00 -3.00D+00 -3.00D+00  3.00D+00  1.98D+00
                    CP:  6.97D-02  3.00D+00 -1.27D+00  1.40D-02  1.87D+00
                    CP: -2.95D-01 -6.74D-04
 E= -3364.07463426443     Delta-E=        0.000027536636 Rises=F Damp=F
 DIIS: error= 3.55D-04 at cycle  98 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.854D-01 0.136D+00-0.351D+01 0.347D+01 0.460D-01-0.219D+01
 Coeff-Com:  0.134D+01 0.539D+00-0.400D+00 0.160D+01 0.743D+00-0.685D+00
 Coeff-Com: -0.249D+01-0.112D+01 0.339D+01 0.754D+00 0.265D+00-0.101D+00
 Coeff-Com:  0.467D-01-0.917D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.854D-01 0.136D+00-0.351D+01 0.347D+01 0.460D-01-0.219D+01
 Coeff:      0.134D+01 0.539D+00-0.400D+00 0.160D+01 0.743D+00-0.685D+00
 Coeff:     -0.249D+01-0.112D+01 0.339D+01 0.754D+00 0.265D+00-0.101D+00
 Coeff:      0.467D-01-0.917D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=3.42D-05 MaxDP=4.82D-03 DE= 2.75D-05 OVMax= 6.11D-03

 Cycle  99  Pass 1  IDiag  1:
 RMSU=  6.14D-07    CP:  1.00D+00 -2.27D+00  1.20D-01  2.99D+00  3.00D+00
                    CP:  3.00D+00 -3.00D+00 -3.00D+00  3.00D+00  3.00D+00
                    CP: -4.57D-01  2.71D+00  3.00D+00  1.02D-02  3.00D+00
                    CP:  1.64D+00  1.25D-02  8.44D-01
 E= -3364.07464644331     Delta-E=       -0.000012178888 Rises=F Damp=F
 DIIS: error= 3.43D-04 at cycle  99 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.818D-01 0.105D+00-0.282D+01 0.281D+01 0.772D-02-0.208D+01
 Coeff-Com:  0.112D+01 0.692D+00-0.354D+00 0.162D+01 0.730D+00-0.774D+00
 Coeff-Com: -0.242D+01-0.999D+00 0.321D+01 0.788D+00 0.377D+00-0.426D+00
 Coeff-Com: -0.198D+01 0.131D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.817D-01 0.105D+00-0.282D+01 0.281D+01 0.771D-02-0.208D+01
 Coeff:      0.112D+01 0.692D+00-0.354D+00 0.162D+01 0.730D+00-0.773D+00
 Coeff:     -0.242D+01-0.997D+00 0.321D+01 0.787D+00 0.376D+00-0.426D+00
 Coeff:     -0.198D+01 0.131D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=3.28D-05 MaxDP=4.34D-03 DE=-1.22D-05 OVMax= 4.90D-03

 Cycle 100  Pass 1  IDiag  1:
 RMSU=  2.42D-06    CP:  1.00D+00 -8.66D-02  2.45D-01  3.00D+00  2.03D+00
                    CP: -3.52D-01  3.00D+00 -3.00D+00  2.03D+00  3.00D+00
                    CP:  3.00D+00 -6.79D-01  3.00D+00  3.00D+00  1.67D+00
                    CP:  4.97D-01  3.00D+00  6.56D-02 -3.10D-01
 E= -3364.07465792221     Delta-E=       -0.000011478896 Rises=F Damp=F
 DIIS: error= 3.33D-04 at cycle 100 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.940D-01 0.165D+00-0.377D+01 0.378D+01-0.252D-01-0.315D+01
 Coeff-Com:  0.240D+01 0.300D+00-0.427D+00 0.186D+01 0.831D+00-0.711D+00
 Coeff-Com: -0.273D+01-0.108D+01 0.354D+01 0.693D+00 0.292D+00-0.298D+00
 Coeff-Com: -0.765D+00 0.325D-02
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.939D-01 0.165D+00-0.376D+01 0.377D+01-0.251D-01-0.315D+01
 Coeff:      0.239D+01 0.299D+00-0.427D+00 0.186D+01 0.830D+00-0.710D+00
 Coeff:     -0.273D+01-0.108D+01 0.354D+01 0.692D+00 0.292D+00-0.298D+00
 Coeff:     -0.764D+00 0.443D-02
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=6.53D-05 MaxDP=8.99D-03 DE=-1.15D-05 OVMax= 1.03D-02

 Cycle 101  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3364.07463372149     Delta-E=        0.000024200723 Rises=F Damp=F
 DIIS: error= 3.56D-04 at cycle 101 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.56D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.858D-01 0.140D+00-0.361D+01 0.356D+01 0.573D-01-0.216D+01
 Coeff-Com:  0.131D+01 0.530D+00-0.405D+00 0.158D+01 0.735D+00-0.672D+00
 Coeff-Com: -0.248D+01-0.112D+01 0.340D+01 0.741D+00 0.289D+00-0.141D+00
 Coeff-Com:  0.825D-01-0.925D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.858D-01 0.140D+00-0.361D+01 0.356D+01 0.573D-01-0.216D+01
 Coeff:      0.131D+01 0.530D+00-0.405D+00 0.158D+01 0.735D+00-0.672D+00
 Coeff:     -0.248D+01-0.112D+01 0.340D+01 0.741D+00 0.289D+00-0.141D+00
 Coeff:      0.825D-01-0.925D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=3.11D-05 MaxDP=4.61D-03 DE= 2.42D-05 OVMax= 5.37D-03

 Cycle 102  Pass 1  IDiag  1:
 RMSU=  3.11D-05    CP:  1.00D+00
 E= -3364.07464467844     Delta-E=       -0.000010956954 Rises=F Damp=F
 DIIS: error= 3.45D-04 at cycle 102 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.45D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.812D-01 0.106D+00-0.292D+01 0.290D+01 0.335D-01-0.188D+01
 Coeff-Com:  0.903D+00 0.732D+00-0.351D+00 0.155D+01 0.709D+00-0.768D+00
 Coeff-Com: -0.239D+01-0.983D+00 0.320D+01 0.771D+00 0.408D+00-0.438D+00
 Coeff-Com: -0.221D+01 0.155D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.811D-01 0.105D+00-0.292D+01 0.289D+01 0.335D-01-0.188D+01
 Coeff:      0.902D+00 0.732D+00-0.350D+00 0.155D+01 0.708D+00-0.767D+00
 Coeff:     -0.238D+01-0.982D+00 0.320D+01 0.770D+00 0.408D+00-0.438D+00
 Coeff:     -0.221D+01 0.155D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=3.44D-05 MaxDP=4.95D-03 DE=-1.10D-05 OVMax= 4.98D-03

 Cycle 103  Pass 1  IDiag  1:
 RMSU=  5.98D-06    CP:  1.00D+00  2.09D+00
 E= -3364.07465599878     Delta-E=       -0.000011320335 Rises=F Damp=F
 DIIS: error= 3.33D-04 at cycle 103 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.935D-01 0.167D+00-0.381D+01 0.381D+01-0.131D-01-0.307D+01
 Coeff-Com:  0.233D+01 0.295D+00-0.434D+00 0.182D+01 0.819D+00-0.688D+00
 Coeff-Com: -0.270D+01-0.110D+01 0.354D+01 0.693D+00 0.297D+00-0.315D+00
 Coeff-Com: -0.845D+00 0.107D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.934D-01 0.167D+00-0.380D+01 0.380D+01-0.131D-01-0.307D+01
 Coeff:      0.233D+01 0.295D+00-0.433D+00 0.182D+01 0.818D+00-0.688D+00
 Coeff:     -0.269D+01-0.110D+01 0.353D+01 0.693D+00 0.297D+00-0.315D+00
 Coeff:     -0.844D+00 0.108D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=6.20D-05 MaxDP=9.09D-03 DE=-1.13D-05 OVMax= 9.43D-03

 Cycle 104  Pass 1  IDiag  1:
 RMSU=  7.83D-07    CP:  1.00D+00  1.02D-01  2.71D-01
 E= -3364.07463388208     Delta-E=        0.000022116696 Rises=F Damp=F
 DIIS: error= 3.55D-04 at cycle 104 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.859D-01 0.144D+00-0.361D+01 0.357D+01 0.479D-01-0.228D+01
 Coeff-Com:  0.147D+01 0.477D+00-0.417D+00 0.159D+01 0.739D+00-0.649D+00
 Coeff-Com: -0.247D+01-0.113D+01 0.340D+01 0.737D+00 0.328D+00-0.232D+00
 Coeff-Com:  0.179D+00-0.971D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.859D-01 0.144D+00-0.361D+01 0.357D+01 0.479D-01-0.228D+01
 Coeff:      0.147D+01 0.477D+00-0.417D+00 0.159D+01 0.739D+00-0.649D+00
 Coeff:     -0.247D+01-0.113D+01 0.340D+01 0.737D+00 0.328D+00-0.232D+00
 Coeff:      0.179D+00-0.971D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=2.80D-05 MaxDP=4.24D-03 DE= 2.21D-05 OVMax= 4.89D-03

 Cycle 105  Pass 1  IDiag  1:
 RMSU=  5.36D-07    CP:  1.00D+00  1.00D+00  2.14D-01  7.40D-01
 E= -3364.07464424490     Delta-E=       -0.000010362817 Rises=F Damp=F
 DIIS: error= 3.45D-04 at cycle 105 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.45D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.811D-01 0.107D+00-0.299D+01 0.294D+01 0.500D-01-0.176D+01
 Coeff-Com:  0.784D+00 0.744D+00-0.352D+00 0.150D+01 0.693D+00-0.753D+00
 Coeff-Com: -0.234D+01-0.981D+00 0.318D+01 0.764D+00 0.445D+00-0.473D+00
 Coeff-Com: -0.252D+01 0.187D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.810D-01 0.107D+00-0.298D+01 0.294D+01 0.499D-01-0.176D+01
 Coeff:      0.783D+00 0.743D+00-0.352D+00 0.150D+01 0.692D+00-0.752D+00
 Coeff:     -0.234D+01-0.980D+00 0.317D+01 0.763D+00 0.444D+00-0.473D+00
 Coeff:     -0.251D+01 0.187D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=3.40D-05 MaxDP=5.16D-03 DE=-1.04D-05 OVMax= 5.03D-03

 Cycle 106  Pass 1  IDiag  1:
 RMSU=  8.17D-07    CP:  1.00D+00  2.08D+00  1.05D+00  8.73D-01  2.40D+00
 E= -3364.07465508672     Delta-E=       -0.000010841823 Rises=F Damp=F
 DIIS: error= 3.34D-04 at cycle 106 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.926D-01 0.167D+00-0.377D+01 0.378D+01-0.216D-01-0.315D+01
 Coeff-Com:  0.243D+01 0.256D+00-0.444D+00 0.183D+01 0.821D+00-0.663D+00
 Coeff-Com: -0.268D+01-0.112D+01 0.353D+01 0.699D+00 0.324D+00-0.376D+00
 Coeff-Com: -0.941D+00 0.235D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.925D-01 0.167D+00-0.377D+01 0.377D+01-0.215D-01-0.315D+01
 Coeff:      0.243D+01 0.256D+00-0.444D+00 0.183D+01 0.820D+00-0.662D+00
 Coeff:     -0.268D+01-0.112D+01 0.353D+01 0.698D+00 0.324D+00-0.376D+00
 Coeff:     -0.940D+00 0.236D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=5.85D-05 MaxDP=8.95D-03 DE=-1.08D-05 OVMax= 8.82D-03

 Cycle 107  Pass 1  IDiag  1:
 RMSU=  4.23D-08    CP:  1.00D+00  2.07D-01  4.22D-01  1.32D+00  2.57D-01
                    CP: -4.62D-01
 E= -3364.07463498220     Delta-E=        0.000020104520 Rises=F Damp=F
 DIIS: error= 3.54D-04 at cycle 107 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.54D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.853D-01 0.145D+00-0.353D+01 0.351D+01 0.238D-01-0.249D+01
 Coeff-Com:  0.172D+01 0.416D+00-0.428D+00 0.164D+01 0.754D+00-0.631D+00
 Coeff-Com: -0.249D+01-0.114D+01 0.340D+01 0.738D+00 0.369D+00-0.327D+00
 Coeff-Com:  0.263D+00-0.101D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.853D-01 0.145D+00-0.353D+01 0.351D+01 0.238D-01-0.249D+01
 Coeff:      0.172D+01 0.416D+00-0.428D+00 0.164D+01 0.754D+00-0.631D+00
 Coeff:     -0.249D+01-0.114D+01 0.340D+01 0.738D+00 0.369D+00-0.327D+00
 Coeff:      0.263D+00-0.101D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=2.51D-05 MaxDP=3.81D-03 DE= 2.01D-05 OVMax= 4.57D-03

 Cycle 108  Pass 1  IDiag  1:
 RMSU=  6.16D-08    CP:  1.00D+00  1.01D+00  2.62D-01  6.51D-01  1.52D+00
                    CP: -6.55D-01  1.99D+00
 E= -3364.07464485749     Delta-E=       -0.000009875293 Rises=F Damp=F
 DIIS: error= 3.44D-04 at cycle 108 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.813D-01 0.109D+00-0.300D+01 0.295D+01 0.524D-01-0.174D+01
 Coeff-Com:  0.777D+00 0.729D+00-0.356D+00 0.148D+01 0.684D+00-0.735D+00
 Coeff-Com: -0.231D+01-0.984D+00 0.315D+01 0.764D+00 0.490D+00-0.539D+00
 Coeff-Com: -0.291D+01 0.229D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.812D-01 0.109D+00-0.299D+01 0.294D+01 0.524D-01-0.174D+01
 Coeff:      0.776D+00 0.728D+00-0.356D+00 0.148D+01 0.683D+00-0.734D+00
 Coeff:     -0.231D+01-0.983D+00 0.315D+01 0.763D+00 0.490D+00-0.538D+00
 Coeff:     -0.290D+01 0.229D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=3.42D-05 MaxDP=5.37D-03 DE=-9.88D-06 OVMax= 5.16D-03

 Cycle 109  Pass 1  IDiag  1:
 RMSU=  3.03D-07    CP:  1.00D+00  2.10D+00  1.02D+00  1.10D+00  3.00D+00
                    CP:  1.32D+00 -2.11D-01  1.21D+00
 E= -3364.07465506771     Delta-E=       -0.000010210221 Rises=F Damp=F
 DIIS: error= 3.33D-04 at cycle 109 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.910D-01 0.163D+00-0.367D+01 0.369D+01-0.392D-01-0.328D+01
 Coeff-Com:  0.258D+01 0.230D+00-0.449D+00 0.186D+01 0.830D+00-0.654D+00
 Coeff-Com: -0.269D+01-0.113D+01 0.353D+01 0.702D+00 0.354D+00-0.426D+00
 Coeff-Com: -0.953D+00 0.256D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.909D-01 0.163D+00-0.366D+01 0.369D+01-0.391D-01-0.328D+01
 Coeff:      0.257D+01 0.230D+00-0.449D+00 0.186D+01 0.829D+00-0.653D+00
 Coeff:     -0.269D+01-0.113D+01 0.353D+01 0.701D+00 0.354D+00-0.426D+00
 Coeff:     -0.952D+00 0.257D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=5.80D-05 MaxDP=9.15D-03 DE=-1.02D-05 OVMax= 8.60D-03

 Cycle 110  Pass 1  IDiag  1:
 RMSU=  1.10D-07    CP:  1.00D+00  2.47D-01  2.68D-01  5.20D-01  2.04D-02
                    CP: -1.53D+00  3.00D+00  2.68D+00 -4.22D-02
 E= -3364.07463668467     Delta-E=        0.000018383042 Rises=F Damp=F
 DIIS: error= 3.52D-04 at cycle 110 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.840D-01 0.140D+00-0.345D+01 0.344D+01 0.649D-02-0.264D+01
 Coeff-Com:  0.187D+01 0.401D+00-0.429D+00 0.168D+01 0.767D+00-0.637D+00
 Coeff-Com: -0.252D+01-0.113D+01 0.342D+01 0.733D+00 0.380D+00-0.345D+00
 Coeff-Com:  0.231D+00-0.989D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.840D-01 0.140D+00-0.345D+01 0.344D+01 0.649D-02-0.264D+01
 Coeff:      0.187D+01 0.401D+00-0.429D+00 0.168D+01 0.767D+00-0.637D+00
 Coeff:     -0.252D+01-0.113D+01 0.342D+01 0.733D+00 0.380D+00-0.345D+00
 Coeff:      0.231D+00-0.989D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=2.26D-05 MaxDP=3.52D-03 DE= 1.84D-05 OVMax= 4.13D-03

 Cycle 111  Pass 1  IDiag  1:
 RMSU=  9.42D-08    CP:  1.00D+00  9.73D-01  9.61D-02 -3.64D-02  1.59D+00
                    CP: -1.42D+00  3.00D+00  3.00D+00 -7.84D-02  1.00D+00
 E= -3364.07464546755     Delta-E=       -0.000008782880 Rises=F Damp=F
 DIIS: error= 3.43D-04 at cycle 111 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.815D-01 0.109D+00-0.288D+01 0.285D+01 0.240D-01-0.195D+01
 Coeff-Com:  0.101D+01 0.678D+00-0.359D+00 0.153D+01 0.696D+00-0.723D+00
 Coeff-Com: -0.233D+01-0.981D+00 0.314D+01 0.768D+00 0.544D+00-0.631D+00
 Coeff-Com: -0.330D+01 0.270D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.814D-01 0.109D+00-0.287D+01 0.285D+01 0.240D-01-0.195D+01
 Coeff:      0.101D+01 0.677D+00-0.359D+00 0.153D+01 0.696D+00-0.722D+00
 Coeff:     -0.233D+01-0.979D+00 0.314D+01 0.767D+00 0.543D+00-0.631D+00
 Coeff:     -0.329D+01 0.270D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=3.83D-05 MaxDP=6.04D-03 DE=-8.78D-06 OVMax= 5.81D-03

 Cycle 112  Pass 1  IDiag  1:
 RMSU=  1.29D-07    CP:  1.00D+00  2.19D+00  9.77D-01  7.53D-01  3.00D+00
                    CP:  9.92D-01 -2.68D+00  3.00D+00  2.39D+00 -3.75D-01
                    CP:  9.64D-01
 E= -3364.07465623705     Delta-E=       -0.000010769495 Rises=F Damp=F
 DIIS: error= 3.32D-04 at cycle 112 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.897D-01 0.158D+00-0.361D+01 0.364D+01-0.387D-01-0.326D+01
 Coeff-Com:  0.253D+01 0.261D+00-0.445D+00 0.186D+01 0.830D+00-0.668D+00
 Coeff-Com: -0.270D+01-0.111D+01 0.354D+01 0.699D+00 0.352D+00-0.397D+00
 Coeff-Com: -0.865D+00 0.138D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.896D-01 0.157D+00-0.361D+01 0.364D+01-0.386D-01-0.325D+01
 Coeff:      0.253D+01 0.260D+00-0.444D+00 0.185D+01 0.829D+00-0.667D+00
 Coeff:     -0.269D+01-0.111D+01 0.353D+01 0.698D+00 0.351D+00-0.396D+00
 Coeff:     -0.864D+00 0.139D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=6.19D-05 MaxDP=9.84D-03 DE=-1.08D-05 OVMax= 9.30D-03

 Cycle 113  Pass 1  IDiag  1:
 RMSU=  1.54D-07    CP:  1.00D+00  2.12D-01 -1.67D-02 -4.52D-01 -5.33D-01
                    CP: -2.24D+00  3.00D+00  3.00D+00 -1.53D-01  2.95D+00
                    CP:  1.79D+00 -1.50D-01
 E= -3364.07463760781     Delta-E=        0.000018629240 Rises=F Damp=F
 DIIS: error= 3.51D-04 at cycle 113 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.834D-01 0.137D+00-0.348D+01 0.347D+01 0.172D-01-0.257D+01
 Coeff-Com:  0.177D+01 0.440D+00-0.423D+00 0.166D+01 0.765D+00-0.655D+00
 Coeff-Com: -0.254D+01-0.112D+01 0.343D+01 0.726D+00 0.352D+00-0.273D+00
 Coeff-Com:  0.126D+00-0.926D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.834D-01 0.137D+00-0.348D+01 0.347D+01 0.172D-01-0.257D+01
 Coeff:      0.177D+01 0.440D+00-0.423D+00 0.166D+01 0.765D+00-0.655D+00
 Coeff:     -0.254D+01-0.112D+01 0.343D+01 0.726D+00 0.352D+00-0.273D+00
 Coeff:      0.126D+00-0.926D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=2.13D-05 MaxDP=3.47D-03 DE= 1.86D-05 OVMax= 3.59D-03

 Cycle 114  Pass 1  IDiag  1:
 RMSU=  4.99D-08    CP:  1.00D+00  8.96D-01 -5.77D-02 -2.77D-01  1.62D+00
                    CP: -1.35D+00  3.00D+00  3.00D+00 -1.85D-01  2.01D+00
                    CP:  2.72D+00 -1.24D-01  5.14D-01
 E= -3364.07464493869     Delta-E=       -0.000007330883 Rises=F Damp=F
 DIIS: error= 3.43D-04 at cycle 114 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.800D-01 0.103D+00-0.273D+01 0.273D+01-0.525D-02-0.219D+01
 Coeff-Com:  0.125D+01 0.655D+00-0.359D+00 0.160D+01 0.718D+00-0.735D+00
 Coeff-Com: -0.238D+01-0.965D+00 0.316D+01 0.765D+00 0.552D+00-0.651D+00
 Coeff-Com: -0.341D+01 0.280D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.799D-01 0.103D+00-0.272D+01 0.273D+01-0.525D-02-0.219D+01
 Coeff:      0.125D+01 0.654D+00-0.359D+00 0.160D+01 0.717D+00-0.734D+00
 Coeff:     -0.238D+01-0.964D+00 0.316D+01 0.764D+00 0.551D+00-0.650D+00
 Coeff:     -0.340D+01 0.280D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=4.28D-05 MaxDP=6.73D-03 DE=-7.33D-06 OVMax= 6.48D-03

 Cycle 115  Pass 1  IDiag  1:
 RMSU=  4.12D-07    CP:  1.00D+00  2.25D+00  9.95D-01  4.82D-01  3.00D+00
                    CP:  6.23D-01 -1.99D+00  3.00D+00  3.00D+00 -4.81D-01
                    CP:  3.00D+00  1.33D+00 -6.18D-02  1.68D+00
 E= -3364.07465729943     Delta-E=       -0.000012360744 Rises=F Damp=F
 DIIS: error= 3.31D-04 at cycle 115 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.890D-01 0.155D+00-0.365D+01 0.366D+01-0.215D-01-0.311D+01
 Coeff-Com:  0.237D+01 0.307D+00-0.439D+00 0.182D+01 0.819D+00-0.679D+00
 Coeff-Com: -0.268D+01-0.110D+01 0.353D+01 0.695D+00 0.327D+00-0.342D+00
 Coeff-Com: -0.837D+00 0.903D-01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.889D-01 0.155D+00-0.364D+01 0.366D+01-0.215D-01-0.311D+01
 Coeff:      0.236D+01 0.307D+00-0.438D+00 0.182D+01 0.818D+00-0.679D+00
 Coeff:     -0.268D+01-0.110D+01 0.353D+01 0.694D+00 0.326D+00-0.341D+00
 Coeff:     -0.836D+00 0.914D-01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=6.34D-05 MaxDP=1.01D-02 DE=-1.24D-05 OVMax= 9.49D-03

 Cycle 116  Pass 1  IDiag  1:
 RMSU=  6.26D-08    CP:  1.00D+00  2.30D-01  2.44D-02 -1.53D-01 -3.28D-01
                    CP: -1.87D+00  3.00D+00  3.00D+00 -2.73D-01  3.00D+00
                    CP:  2.39D+00 -6.05D-01  9.26D-01  9.42D-01  2.14D-02
 E= -3364.07463749388     Delta-E=        0.000019805551 Rises=F Damp=F
 DIIS: error= 3.51D-04 at cycle 116 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.837D-01 0.138D+00-0.354D+01 0.352D+01 0.304D-01-0.249D+01
 Coeff-Com:  0.168D+01 0.456D+00-0.425D+00 0.164D+01 0.758D+00-0.657D+00
 Coeff-Com: -0.252D+01-0.112D+01 0.344D+01 0.722D+00 0.340D+00-0.252D+00
 Coeff-Com:  0.124D+00-0.925D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.837D-01 0.138D+00-0.354D+01 0.352D+01 0.304D-01-0.249D+01
 Coeff:      0.168D+01 0.456D+00-0.425D+00 0.164D+01 0.758D+00-0.657D+00
 Coeff:     -0.252D+01-0.112D+01 0.344D+01 0.722D+00 0.340D+00-0.252D+00
 Coeff:      0.124D+00-0.925D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=1.98D-05 MaxDP=3.28D-03 DE= 1.98D-05 OVMax= 3.25D-03

 Cycle 117  Pass 1  IDiag  1:
 RMSU=  3.23D-08    CP:  1.00D+00  8.65D-01  1.79D-02  1.79D-01  1.99D+00
                    CP: -8.64D-01  3.00D+00  3.00D+00 -2.33D-01  1.95D+00
                    CP:  2.98D+00 -5.75D-01  3.30D-01  1.95D+00 -1.17D-02
                    CP:  9.57D-03
 E= -3364.07464407586     Delta-E=       -0.000006581981 Rises=F Damp=F
 DIIS: error= 3.44D-04 at cycle 117 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.784D-01 0.971D-01-0.275D+01 0.274D+01 0.127D-01-0.204D+01
 Coeff-Com:  0.107D+01 0.716D+00-0.353D+00 0.157D+01 0.710D+00-0.756D+00
 Coeff-Com: -0.238D+01-0.945D+00 0.317D+01 0.755D+00 0.536D+00-0.605D+00
 Coeff-Com: -0.356D+01 0.294D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.783D-01 0.970D-01-0.274D+01 0.274D+01 0.126D-01-0.204D+01
 Coeff:      0.107D+01 0.715D+00-0.352D+00 0.156D+01 0.709D+00-0.755D+00
 Coeff:     -0.237D+01-0.944D+00 0.316D+01 0.754D+00 0.535D+00-0.604D+00
 Coeff:     -0.356D+01 0.293D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=4.27D-05 MaxDP=6.80D-03 DE=-6.58D-06 OVMax= 6.46D-03

 Cycle 118  Pass 1  IDiag  1:
 RMSU=  9.10D-08    CP:  1.00D+00  2.22D+00  9.78D-01  7.74D-01  3.00D+00
                    CP:  1.10D+00  1.29D+00  3.00D+00  3.00D+00 -1.14D-01
                    CP:  3.00D+00  3.83D-01 -2.36D-01  3.00D+00  2.27D+00
                    CP: -2.92D-01  8.62D-01
 E= -3364.07465668280     Delta-E=       -0.000012606940 Rises=F Damp=F
 DIIS: error= 3.31D-04 at cycle 118 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.889D-01 0.156D+00-0.369D+01 0.370D+01-0.122D-01-0.305D+01
 Coeff-Com:  0.231D+01 0.306D+00-0.444D+00 0.180D+01 0.812D+00-0.668D+00
 Coeff-Com: -0.266D+01-0.112D+01 0.353D+01 0.697D+00 0.319D+00-0.345D+00
 Coeff-Com: -0.900D+00 0.171D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.888D-01 0.156D+00-0.369D+01 0.369D+01-0.122D-01-0.304D+01
 Coeff:      0.231D+01 0.306D+00-0.443D+00 0.179D+01 0.811D+00-0.667D+00
 Coeff:     -0.266D+01-0.112D+01 0.353D+01 0.697D+00 0.318D+00-0.344D+00
 Coeff:     -0.898D+00 0.172D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=5.95D-05 MaxDP=9.51D-03 DE=-1.26D-05 OVMax= 8.88D-03

 Cycle 119  Pass 1  IDiag  1:
 RMSU=  4.13D-08    CP:  1.00D+00  3.18D-01  3.10D-01  8.15D-01  5.84D-01
                    CP: -1.22D+00  3.00D+00  3.00D+00 -3.34D-01  2.64D+00
                    CP:  1.82D+00 -1.26D+00 -2.19D-01  1.82D+00  2.87D-02
                    CP:  3.54D-01  1.29D+00 -2.87D-01
 E= -3364.07463738100     Delta-E=        0.000019301807 Rises=F Damp=F
 DIIS: error= 3.51D-04 at cycle 119 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.841D-01 0.142D+00-0.356D+01 0.354D+01 0.242D-01-0.256D+01
 Coeff-Com:  0.179D+01 0.411D+00-0.437D+00 0.165D+01 0.762D+00-0.637D+00
 Coeff-Com: -0.251D+01-0.114D+01 0.344D+01 0.727D+00 0.359D+00-0.322D+00
 Coeff-Com:  0.237D+00-0.990D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.841D-01 0.142D+00-0.356D+01 0.354D+01 0.242D-01-0.256D+01
 Coeff:      0.179D+01 0.411D+00-0.437D+00 0.165D+01 0.762D+00-0.637D+00
 Coeff:     -0.251D+01-0.114D+01 0.344D+01 0.727D+00 0.359D+00-0.322D+00
 Coeff:      0.237D+00-0.990D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=1.83D-05 MaxDP=2.99D-03 DE= 1.93D-05 OVMax= 3.12D-03

 Cycle 120  Pass 1  IDiag  1:
 RMSU=  3.19D-08    CP:  1.00D+00  9.05D-01  2.53D-01  7.83D-01  2.69D+00
                    CP: -6.24D-01  3.00D+00  3.00D+00 -2.28D-01  1.07D+00
                    CP:  2.23D+00 -1.37D+00 -6.56D-01  1.87D+00 -4.23D-02
                    CP:  3.26D-02  3.00D+00 -1.13D-01 -4.03D-03
 E= -3364.07464388875     Delta-E=       -0.000006507753 Rises=F Damp=F
 DIIS: error= 3.44D-04 at cycle 120 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.778D-01 0.969D-01-0.289D+01 0.286D+01 0.531D-01-0.174D+01
 Coeff-Com:  0.743D+00 0.780D+00-0.350D+00 0.148D+01 0.683D+00-0.756D+00
 Coeff-Com: -0.232D+01-0.943D+00 0.316D+01 0.746D+00 0.520D+00-0.546D+00
 Coeff-Com: -0.382D+01 0.318D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.777D-01 0.968D-01-0.289D+01 0.285D+01 0.530D-01-0.174D+01
 Coeff:      0.742D+00 0.779D+00-0.350D+00 0.147D+01 0.682D+00-0.756D+00
 Coeff:     -0.232D+01-0.942D+00 0.316D+01 0.745D+00 0.519D+00-0.546D+00
 Coeff:     -0.382D+01 0.318D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=3.83D-05 MaxDP=6.23D-03 DE=-6.51D-06 OVMax= 5.84D-03

 Cycle 121  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3364.07465528820     Delta-E=       -0.000011399454 Rises=F Damp=F
 DIIS: error= 3.32D-04 at cycle 121 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.885D-01 0.158D+00-0.363D+01 0.365D+01-0.331D-01-0.322D+01
 Coeff-Com:  0.252D+01 0.237D+00-0.458D+00 0.183D+01 0.823D+00-0.639D+00
 Coeff-Com: -0.266D+01-0.115D+01 0.353D+01 0.709D+00 0.348D+00-0.440D+00
 Coeff-Com: -0.104D+01 0.365D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.884D-01 0.158D+00-0.362D+01 0.365D+01-0.330D-01-0.321D+01
 Coeff:      0.252D+01 0.237D+00-0.457D+00 0.183D+01 0.822D+00-0.638D+00
 Coeff:     -0.265D+01-0.115D+01 0.353D+01 0.708D+00 0.348D+00-0.439D+00
 Coeff:     -0.104D+01 0.366D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=5.23D-05 MaxDP=8.51D-03 DE=-1.14D-05 OVMax= 8.14D-03

 Cycle 122  Pass 1  IDiag  1:
 RMSU=  5.22D-05    CP:  1.00D+00
 E= -3364.07463848229     Delta-E=        0.000016805919 Rises=F Damp=F
 DIIS: error= 3.49D-04 at cycle 122 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.839D-01 0.143D+00-0.340D+01 0.342D+01-0.236D-01-0.294D+01
 Coeff-Com:  0.222D+01 0.306D+00-0.450D+00 0.174D+01 0.790D+00-0.614D+00
 Coeff-Com: -0.255D+01-0.116D+01 0.344D+01 0.740D+00 0.416D+00-0.480D+00
 Coeff-Com:  0.400D+00-0.108D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.839D-01 0.143D+00-0.340D+01 0.342D+01-0.236D-01-0.294D+01
 Coeff:      0.222D+01 0.306D+00-0.450D+00 0.174D+01 0.790D+00-0.614D+00
 Coeff:     -0.255D+01-0.116D+01 0.344D+01 0.740D+00 0.416D+00-0.480D+00
 Coeff:      0.400D+00-0.108D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=1.60D-05 MaxDP=2.43D-03 DE= 1.68D-05 OVMax= 3.18D-03

 Cycle 123  Pass 1  IDiag  1:
 RMSU=  2.59D-06    CP:  1.00D+00  6.98D-01
 E= -3364.07464535957     Delta-E=       -0.000006877287 Rises=F Damp=F
 DIIS: error= 3.42D-04 at cycle 123 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.787D-01 0.108D+00-0.317D+01 0.309D+01 0.983D-01-0.146D+01
 Coeff-Com:  0.486D+00 0.783D+00-0.363D+00 0.137D+01 0.653D+00-0.714D+00
 Coeff-Com: -0.225D+01-0.984D+00 0.317D+01 0.742D+00 0.529D+00-0.518D+00
 Coeff-Com: -0.420D+01 0.355D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.786D-01 0.108D+00-0.316D+01 0.309D+01 0.981D-01-0.146D+01
 Coeff:      0.485D+00 0.782D+00-0.363D+00 0.137D+01 0.652D+00-0.713D+00
 Coeff:     -0.225D+01-0.983D+00 0.316D+01 0.742D+00 0.528D+00-0.517D+00
 Coeff:     -0.420D+01 0.355D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=2.88D-05 MaxDP=4.84D-03 DE=-6.88D-06 OVMax= 4.62D-03

 Cycle 124  Pass 1  IDiag  1:
 RMSU=  1.48D-06    CP:  1.00D+00  1.48D-01  7.55D-01
 E= -3364.07465328840     Delta-E=       -0.000007928830 Rises=F Damp=F
 DIIS: error= 3.34D-04 at cycle 124 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.878D-01 0.152D+00-0.336D+01 0.343D+01-0.899D-01-0.360D+01
 Coeff-Com:  0.292D+01 0.177D+00-0.455D+00 0.195D+01 0.858D+00-0.651D+00
 Coeff-Com: -0.273D+01-0.113D+01 0.353D+01 0.719D+00 0.410D+00-0.552D+00
 Coeff-Com: -0.101D+01 0.354D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.877D-01 0.151D+00-0.336D+01 0.343D+01-0.897D-01-0.360D+01
 Coeff:      0.292D+01 0.177D+00-0.454D+00 0.195D+01 0.857D+00-0.651D+00
 Coeff:     -0.273D+01-0.113D+01 0.352D+01 0.718D+00 0.409D+00-0.552D+00
 Coeff:     -0.101D+01 0.355D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=4.75D-05 MaxDP=8.11D-03 DE=-7.93D-06 OVMax= 7.41D-03

 Cycle 125  Pass 1  IDiag  1:
 RMSU=  1.16D-06    CP:  1.00D+00  1.05D+00  1.82D+00 -2.58D-02
 E= -3364.07464097894     Delta-E=        0.000012309468 Rises=F Damp=F
 DIIS: error= 3.46D-04 at cycle 125 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.835D-01 0.132D+00-0.319D+01 0.324D+01-0.579D-01-0.315D+01
 Coeff-Com:  0.238D+01 0.333D+00-0.428D+00 0.183D+01 0.817D+00-0.671D+00
 Coeff-Com: -0.264D+01-0.110D+01 0.346D+01 0.734D+00 0.405D+00-0.438D+00
 Coeff-Com:  0.196D+00-0.938D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.835D-01 0.132D+00-0.319D+01 0.324D+01-0.579D-01-0.315D+01
 Coeff:      0.238D+01 0.333D+00-0.428D+00 0.183D+01 0.817D+00-0.671D+00
 Coeff:     -0.264D+01-0.110D+01 0.346D+01 0.734D+00 0.405D+00-0.438D+00
 Coeff:      0.196D+00-0.938D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=1.46D-05 MaxDP=2.38D-03 DE= 1.23D-05 OVMax= 2.72D-03

 Cycle 126  Pass 1  IDiag  1:
 RMSU=  3.71D-07    CP:  1.00D+00  7.77D-01  2.42D+00  2.79D-01  7.99D-01
 E= -3364.07464622830     Delta-E=       -0.000005249366 Rises=F Damp=F
 DIIS: error= 3.41D-04 at cycle 126 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.798D-01 0.114D+00-0.275D+01 0.279D+01-0.426D-01-0.259D+01
 Coeff-Com:  0.175D+01 0.489D+00-0.389D+00 0.167D+01 0.745D+00-0.660D+00
 Coeff-Com: -0.243D+01-0.104D+01 0.323D+01 0.775D+00 0.621D+00-0.744D+00
 Coeff-Com: -0.450D+01 0.389D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.797D-01 0.114D+00-0.275D+01 0.278D+01-0.426D-01-0.259D+01
 Coeff:      0.175D+01 0.488D+00-0.389D+00 0.167D+01 0.744D+00-0.659D+00
 Coeff:     -0.243D+01-0.104D+01 0.322D+01 0.774D+00 0.620D+00-0.743D+00
 Coeff:     -0.449D+01 0.389D+01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=3.85D-05 MaxDP=6.17D-03 DE=-5.25D-06 OVMax= 6.00D-03

 Cycle 127  Pass 1  IDiag  1:
 RMSU=  9.16D-07    CP:  1.00D+00  4.06D-02  1.68D+00 -2.47D-01  8.16D-01
                    CP: -7.79D-01
 E= -3364.07465736346     Delta-E=       -0.000011135160 Rises=F Damp=F
 DIIS: error= 3.30D-04 at cycle 127 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.877D-01 0.145D+00-0.341D+01 0.346D+01-0.567D-01-0.331D+01
 Coeff-Com:  0.255D+01 0.298D+00-0.434D+00 0.189D+01 0.838D+00-0.698D+00
 Coeff-Com: -0.272D+01-0.108D+01 0.352D+01 0.708D+00 0.350D+00-0.370D+00
 Coeff-Com: -0.784D+00 0.170D-01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.876D-01 0.145D+00-0.341D+01 0.346D+01-0.567D-01-0.330D+01
 Coeff:      0.255D+01 0.297D+00-0.434D+00 0.188D+01 0.837D+00-0.697D+00
 Coeff:     -0.272D+01-0.108D+01 0.352D+01 0.707D+00 0.349D+00-0.370D+00
 Coeff:     -0.783D+00 0.181D-01
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=5.64D-05 MaxDP=9.09D-03 DE=-1.11D-05 OVMax= 8.53D-03

 Cycle 128  Pass 1  IDiag  1:
 RMSU=  1.67D-07    CP:  1.00D+00  1.12D+00  2.62D+00  8.33D-01  1.27D+00
                    CP:  1.34D+00 -5.49D-02
 E= -3364.07464051385     Delta-E=        0.000016849608 Rises=F Damp=F
 DIIS: error= 3.48D-04 at cycle 128 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -3364.07645707328     IErMin=15 ErrMin= 1.19D-04
 ErrMax= 3.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-04 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.841D-01 0.134D+00-0.342D+01 0.343D+01-0.208D-02-0.274D+01
 Coeff-Com:  0.193D+01 0.436D+00-0.419D+00 0.173D+01 0.786D+00-0.690D+00
 Coeff-Com: -0.260D+01-0.109D+01 0.346D+01 0.719D+00 0.325D+00-0.249D+00
 Coeff-Com:  0.357D-01-0.853D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.841D-01 0.134D+00-0.342D+01 0.343D+01-0.208D-02-0.274D+01
 Coeff:      0.193D+01 0.436D+00-0.419D+00 0.173D+01 0.786D+00-0.690D+00
 Coeff:     -0.260D+01-0.109D+01 0.346D+01 0.719D+00 0.325D+00-0.249D+00
 Coeff:      0.357D-01-0.853D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=1.54D-05 MaxDP=2.75D-03 DE= 1.68D-05 OVMax= 2.48D-03

 >>>>>>>>>> Convergence criterion not met.
 Error on total polarization charges =  0.01737
 SCF Done:  E(UBHandHLYP) =  -3364.07464051     A.U. after  129 cycles
            NFock=128  Conv=0.15D-04     -V/T= 2.0017
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7913 S= 0.5204
 <L.S>= 0.000000000000E+00
 KE= 3.358271887424D+03 PE=-1.520654214976D+04 EE= 4.841621321300D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7913,   after     0.7509
 Convergence failure -- run terminated.
 Error termination via Lnk1e in /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe at Fri Apr 30 12:07:31 2021.
 Job cpu time:       1 days 17 hours 41 minutes 31.4 seconds.
 File lengths (MBytes):  RWF=   1046 Int=      0 D2E=      0 Chk=     19 Scr=      2
